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Sulfanylbenzoic acids and derivatives

Organic compounds that consist of benzoic acid with a sulfanyl group substitution; a sulfanyl group is a sulfur atom bonded to a hydrogen atom via a single bond. Includes compounds that are directly derived from sulfanylbenzoic acid.

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1

2-(Methylthio)benzoic acid, 98+%

CAS: 3724-10-5 MDL Number: MFCD00029934 ChEBI: CHEBI:4657

CAS 3724-10-5
ChEBI CHEBI:4657
MDL Number MFCD00029934
2

Methyl 2-(methylthio)benzoate, 98%

CAS: 3704-28-7 Molecular Formula: C9H10O2S Molecular Weight (g/mol): 182.237 MDL Number: MFCD00068039 InChI Key: CPQDZXPLQXZJGF-UHFFFAOYSA-N PubChem CID: 279586 IUPAC Name: methyl 2-methylsulfanylbenzoate SMILES: COC(=O)C1=CC=CC=C1SC

PubChem CID 279586
CAS 3704-28-7
Molecular Weight (g/mol) 182.237
MDL Number MFCD00068039
SMILES COC(=O)C1=CC=CC=C1SC
IUPAC Name methyl 2-methylsulfanylbenzoate
InChI Key CPQDZXPLQXZJGF-UHFFFAOYSA-N
Molecular Formula C9H10O2S
3

3-(Methylthio)benzoic acid, 97%

CAS: 825-99-0 Molecular Formula: C8H8O2S Molecular Weight (g/mol): 168.21 MDL Number: MFCD00156993 InChI Key: PZGADOOBMVLBJE-UHFFFAOYSA-N Synonym: 3-methylthio benzoic acid,3-methylsulfanyl benzoic acid,benzoic acid, 3-methylthio,benzoic acid, m-methylthio,3-mercaptobenzoic acid s-methyl ether,3-methylsulfanyl-benzoic acid,3-carboxythioanisole,pubchem10679 PubChem CID: 220329 IUPAC Name: 3-methylsulfanylbenzoic acid SMILES: CSC1=CC=CC(=C1)C(=O)O

PubChem CID 220329
CAS 825-99-0
Molecular Weight (g/mol) 168.21
MDL Number MFCD00156993
SMILES CSC1=CC=CC(=C1)C(=O)O
Synonym 3-methylthio benzoic acid,3-methylsulfanyl benzoic acid,benzoic acid, 3-methylthio,benzoic acid, m-methylthio,3-mercaptobenzoic acid s-methyl ether,3-methylsulfanyl-benzoic acid,3-carboxythioanisole,pubchem10679
IUPAC Name 3-methylsulfanylbenzoic acid
InChI Key PZGADOOBMVLBJE-UHFFFAOYSA-N
Molecular Formula C8H8O2S
4

4-(Methylthio)benzoic acid, 97%

CAS: 13205-48-6 Molecular Formula: C8H8O2S Molecular Weight (g/mol): 168.21 MDL Number: MFCD00002555 InChI Key: KWHCPERWLHBLOT-UHFFFAOYSA-N Synonym: 4-methylthio benzoic acid,4-methylsulfanyl benzoic acid,benzoic acid, 4-methylthio,p-methylthio benzoic acid,p-methiobenzoic acid,benzoic acid, p-methylthio,4-methylthiobenzoicacid,pubchem10665,acmc-1bqaa PubChem CID: 83230 IUPAC Name: 4-methylsulfanylbenzoic acid SMILES: CSC1=CC=C(C=C1)C(O)=O

PubChem CID 83230
CAS 13205-48-6
Molecular Weight (g/mol) 168.21
MDL Number MFCD00002555
SMILES CSC1=CC=C(C=C1)C(O)=O
Synonym 4-methylthio benzoic acid,4-methylsulfanyl benzoic acid,benzoic acid, 4-methylthio,p-methylthio benzoic acid,p-methiobenzoic acid,benzoic acid, p-methylthio,4-methylthiobenzoicacid,pubchem10665,acmc-1bqaa
IUPAC Name 4-methylsulfanylbenzoic acid
InChI Key KWHCPERWLHBLOT-UHFFFAOYSA-N
Molecular Formula C8H8O2S
5

Methyl thiosalicylate, 97%

CAS: 4892-02-8 MDL Number: MFCD00060678

CAS 4892-02-8
MDL Number MFCD00060678
6

4-Mercaptobenzoic acid, 90%

CAS: 1074-36-8 Molecular Formula: C7H6O2S Molecular Weight (g/mol): 154.18 MDL Number: MFCD00016617 InChI Key: LMJXSOYPAOSIPZ-UHFFFAOYSA-N Synonym: 4-mercaptobenzoic acid,4-mercaptobenzoate,benzoic acid, 4-mercapto,4-mercapto-benzoic acid,4-mercapto benzoic acid,4-thiobenzoic acid,p-mercaptobenzoic acid,benzoic acid, p-mercapto,para-mercaptobenzoate,paracarboxythiophenol PubChem CID: 95738 IUPAC Name: 4-sulfanylbenzoic acid SMILES: OC(=O)C1=CC=C(S)C=C1

PubChem CID 95738
CAS 1074-36-8
Molecular Weight (g/mol) 154.18
MDL Number MFCD00016617
SMILES OC(=O)C1=CC=C(S)C=C1
Synonym 4-mercaptobenzoic acid,4-mercaptobenzoate,benzoic acid, 4-mercapto,4-mercapto-benzoic acid,4-mercapto benzoic acid,4-thiobenzoic acid,p-mercaptobenzoic acid,benzoic acid, p-mercapto,para-mercaptobenzoate,paracarboxythiophenol
IUPAC Name 4-sulfanylbenzoic acid
InChI Key LMJXSOYPAOSIPZ-UHFFFAOYSA-N
Molecular Formula C7H6O2S
7
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1,1-Dichlorodimethyl ether, 97%

CAS: 4885-02-3 Molecular Formula: C2H4Cl2O Molecular Weight (g/mol): 114.96 MDL Number: MFCD00000828 InChI Key: GRTGGSXWHGKRSB-UHFFFAOYSA-N SMILES: COC(Cl)Cl

CAS 4885-02-3
Molecular Weight (g/mol) 114.96
MDL Number MFCD00000828
SMILES COC(Cl)Cl
InChI Key GRTGGSXWHGKRSB-UHFFFAOYSA-N
Molecular Formula C2H4Cl2O
8

Methyl thiosalicylate, 97%

CAS: 4892-02-8 Molecular Formula: C8H8O2S Molecular Weight (g/mol): 168.22 MDL Number: MFCD00060678 InChI Key: BAQGCWNPCFABAY-UHFFFAOYSA-N Synonym: methyl thiosalicylate,methyl 2-mercaptobenzoate,methyl o-mercaptobenzoate,usaf ma-15,benzoic acid, 2-mercapto-, methyl ester,methyl-o-mercaptobenzoate,methyl-2-mercaptobenzoate,benzoic acid, o-mercapto-, methyl ester,2-methoxycarbonyl thiophenol,2-mercaptobenzoic acid methyl ester PubChem CID: 21009 IUPAC Name: methyl 2-sulfanylbenzoate SMILES: COC(=O)C1=CC=CC=C1S

PubChem CID 21009
CAS 4892-02-8
Molecular Weight (g/mol) 168.22
MDL Number MFCD00060678
SMILES COC(=O)C1=CC=CC=C1S
Synonym methyl thiosalicylate,methyl 2-mercaptobenzoate,methyl o-mercaptobenzoate,usaf ma-15,benzoic acid, 2-mercapto-, methyl ester,methyl-o-mercaptobenzoate,methyl-2-mercaptobenzoate,benzoic acid, o-mercapto-, methyl ester,2-methoxycarbonyl thiophenol,2-mercaptobenzoic acid methyl ester
IUPAC Name methyl 2-sulfanylbenzoate
InChI Key BAQGCWNPCFABAY-UHFFFAOYSA-N
Molecular Formula C8H8O2S
9

3-(Pentafluorothio)benzamide, 97%, Thermo Scientific™

CAS: 1240257-83-3 Molecular Formula: C7H6F5NOS Molecular Weight (g/mol): 247.18 MDL Number: MFCD16652410 InChI Key: YLMGGQIZDXTBKX-UHFFFAOYSA-N Synonym: 3-pentafluorosulfur benzamide,3-pentafluoro-??-sulfanyl benzamide,3-pentafluorothio benzamide PubChem CID: 66523450 SMILES: NC(=O)C1=CC(=CC=C1)S(F)(F)(F)(F)F

PubChem CID 66523450
CAS 1240257-83-3
Molecular Weight (g/mol) 247.18
MDL Number MFCD16652410
SMILES NC(=O)C1=CC(=CC=C1)S(F)(F)(F)(F)F
Synonym 3-pentafluorosulfur benzamide,3-pentafluoro-??-sulfanyl benzamide,3-pentafluorothio benzamide
InChI Key YLMGGQIZDXTBKX-UHFFFAOYSA-N
Molecular Formula C7H6F5NOS
10

3-Chloro-5-(pentafluorothio)benzamide, 97%, Thermo Scientific™

CAS: 1240257-35-5 Molecular Formula: C7H5ClF5NOS Molecular Weight (g/mol): 281.63 MDL Number: MFCD16652452 InChI Key: SCYISRHUJQHNFD-UHFFFAOYSA-N Synonym: 3-chloro-5-pentafluorosulfur benzamide,3-chloro-5-pentafluoro-??-sulfanyl benzamide,3-chloro-5-pentafluorothio benzamide PubChem CID: 66523520 IUPAC Name: 3-chloro-5-(pentafluoro-$l^{6}-sulfanyl)benzamide SMILES: NC(=O)C1=CC(=CC(Cl)=C1)S(F)(F)(F)(F)F

PubChem CID 66523520
CAS 1240257-35-5
Molecular Weight (g/mol) 281.63
MDL Number MFCD16652452
SMILES NC(=O)C1=CC(=CC(Cl)=C1)S(F)(F)(F)(F)F
Synonym 3-chloro-5-pentafluorosulfur benzamide,3-chloro-5-pentafluoro-??-sulfanyl benzamide,3-chloro-5-pentafluorothio benzamide
IUPAC Name 3-chloro-5-(pentafluoro-$l^{6}-sulfanyl)benzamide
InChI Key SCYISRHUJQHNFD-UHFFFAOYSA-N
Molecular Formula C7H5ClF5NOS
11

2-Chloro-5-(pentafluorothio)benzamide, 97%, Thermo Scientific™

CAS: 1431329-71-3 Molecular Formula: C7H5ClF5NOS Molecular Weight (g/mol): 281.625 MDL Number: MFCD22988934 InChI Key: ISPQOXNUNOTXHB-UHFFFAOYSA-N Synonym: 2-chloro-5-pentafluorothio benzamide,2-chloro-5-pentafluorosulfur benzamide,2-chloro-5-pentafluoro-??-sulfanyl benzamide PubChem CID: 73995213 IUPAC Name: 2-chloro-5-(pentafluoro-$l^{6}-sulfanyl)benzamide SMILES: C1=CC(=C(C=C1S(F)(F)(F)(F)F)C(=O)N)Cl

PubChem CID 73995213
CAS 1431329-71-3
Molecular Weight (g/mol) 281.625
MDL Number MFCD22988934
SMILES C1=CC(=C(C=C1S(F)(F)(F)(F)F)C(=O)N)Cl
Synonym 2-chloro-5-pentafluorothio benzamide,2-chloro-5-pentafluorosulfur benzamide,2-chloro-5-pentafluoro-??-sulfanyl benzamide
IUPAC Name 2-chloro-5-(pentafluoro-$l^{6}-sulfanyl)benzamide
InChI Key ISPQOXNUNOTXHB-UHFFFAOYSA-N
Molecular Formula C7H5ClF5NOS
12

3-Fluoro-5-(pentafluorothio)benzamide, 97%, Thermo Scientific™

CAS: 1240256-88-5 Molecular Formula: C7H5F6NOS Molecular Weight (g/mol): 265.17 MDL Number: MFCD16652428 InChI Key: HOLSCWIIFRPMDH-UHFFFAOYSA-N Synonym: 3-fluoro-5-pentafluorosulfur benzamide,3-fluoro-5-pentafluoro-??-sulfanyl benzamide,3-fluoro-5-pentafluorothio benzamide PubChem CID: 66523469 IUPAC Name: 3-fluoro-5-(pentafluoro-$l^{6}-sulfanyl)benzamide SMILES: NC(=O)C1=CC(F)=CC(=C1)S(F)(F)(F)(F)F

PubChem CID 66523469
CAS 1240256-88-5
Molecular Weight (g/mol) 265.17
MDL Number MFCD16652428
SMILES NC(=O)C1=CC(F)=CC(=C1)S(F)(F)(F)(F)F
Synonym 3-fluoro-5-pentafluorosulfur benzamide,3-fluoro-5-pentafluoro-??-sulfanyl benzamide,3-fluoro-5-pentafluorothio benzamide
IUPAC Name 3-fluoro-5-(pentafluoro-$l^{6}-sulfanyl)benzamide
InChI Key HOLSCWIIFRPMDH-UHFFFAOYSA-N
Molecular Formula C7H5F6NOS
13

2-Methyl-5-(pentafluorothio)benzoic acid, 97%, Thermo Scientific™

CAS: 623943-54-4 Molecular Formula: C8H7F5O2S Molecular Weight (g/mol): 262.194 MDL Number: MFCD16652477 InChI Key: HSIPIUUYFOAFKK-UHFFFAOYSA-N Synonym: 2-methyl-5-pentafluorosulfur benzoic acid,2-methyl-5-pentafluoro-??-sulfanyl benzoic acid,2-methyl-5-pentafluorothio benzoic acid PubChem CID: 66523588 IUPAC Name: 2-methyl-5-(pentafluoro-$l^{6}-sulfanyl)benzoic acid SMILES: CC1=C(C=C(C=C1)S(F)(F)(F)(F)F)C(=O)O

PubChem CID 66523588
CAS 623943-54-4
Molecular Weight (g/mol) 262.194
MDL Number MFCD16652477
SMILES CC1=C(C=C(C=C1)S(F)(F)(F)(F)F)C(=O)O
Synonym 2-methyl-5-pentafluorosulfur benzoic acid,2-methyl-5-pentafluoro-??-sulfanyl benzoic acid,2-methyl-5-pentafluorothio benzoic acid
IUPAC Name 2-methyl-5-(pentafluoro-$l^{6}-sulfanyl)benzoic acid
InChI Key HSIPIUUYFOAFKK-UHFFFAOYSA-N
Molecular Formula C8H7F5O2S
14

2-Fluoro-5-(pentafluorothio)benzoic acid, 97%, Thermo Scientific™

CAS: 1240257-15-1 Molecular Formula: C7H4F6O2S Molecular Weight (g/mol): 266.157 MDL Number: MFCD16652494 InChI Key: HQONRARZDMQSRY-UHFFFAOYSA-N Synonym: 2-fluoro-5-pentafluoro-??-sulfanyl benzoic acid,2-fluoro-5-pentafluorothio benzoic acid,2-fluoro-5-pentafluorosulfur benzoic acid PubChem CID: 66523626 IUPAC Name: 2-fluoro-5-(pentafluoro-$l^{6}-sulfanyl)benzoic acid SMILES: C1=CC(=C(C=C1S(F)(F)(F)(F)F)C(=O)O)F

PubChem CID 66523626
CAS 1240257-15-1
Molecular Weight (g/mol) 266.157
MDL Number MFCD16652494
SMILES C1=CC(=C(C=C1S(F)(F)(F)(F)F)C(=O)O)F
Synonym 2-fluoro-5-pentafluoro-??-sulfanyl benzoic acid,2-fluoro-5-pentafluorothio benzoic acid,2-fluoro-5-pentafluorosulfur benzoic acid
IUPAC Name 2-fluoro-5-(pentafluoro-$l^{6}-sulfanyl)benzoic acid
InChI Key HQONRARZDMQSRY-UHFFFAOYSA-N
Molecular Formula C7H4F6O2S
15

2-Chloro-5-(pentafluorothio)benzoic acid, 97%, Thermo Scientific™

CAS: 1431329-70-2 Molecular Formula: C7H4ClF5O2S Molecular Weight (g/mol): 282.609 MDL Number: MFCD22988931 InChI Key: KNKMPGVWOPIPMH-UHFFFAOYSA-N Synonym: 2-chloro-5-pentafluorothio benzoic acid,2-chloro-5-pentafluorosulfur benzoic acid,2-chloro-5-pentafluoro-??-sulfanyl benzoic acid PubChem CID: 73995201 IUPAC Name: 2-chloro-5-(pentafluoro-$l^{6}-sulfanyl)benzoic acid SMILES: C1=CC(=C(C=C1S(F)(F)(F)(F)F)C(=O)O)Cl

PubChem CID 73995201
CAS 1431329-70-2
Molecular Weight (g/mol) 282.609
MDL Number MFCD22988931
SMILES C1=CC(=C(C=C1S(F)(F)(F)(F)F)C(=O)O)Cl
Synonym 2-chloro-5-pentafluorothio benzoic acid,2-chloro-5-pentafluorosulfur benzoic acid,2-chloro-5-pentafluoro-??-sulfanyl benzoic acid
IUPAC Name 2-chloro-5-(pentafluoro-$l^{6}-sulfanyl)benzoic acid
InChI Key KNKMPGVWOPIPMH-UHFFFAOYSA-N
Molecular Formula C7H4ClF5O2S