4-Amino-3-mercaptobenzoic acid

C₇H₇NO₂SCAS 14543-45-4169.20 g/mol

Open in Covalent MOL file

Alcohol Carboxylic Acid Primary Amine Sulfide

Properties

Molecular formula: C₇H₇NO₂S
Molar mass: 169.20 g/mol
Exact mass: 169.0197 Da
Melting point: 290 °C (decomposes)
logP: 1.26Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 3 / 3
Rotatable bonds: 1

Identifiers

CAS number

14543-45-4

SMILES

Nc1ccc(C(=O)O)cc1S

InChIKey

MHIJDDIBBUUVMD-UHFFFAOYSA-N

InChI

InChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,11H,8H2,(H,9,10)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Benzoic acid, 4-amino-3-mercapto-
3-Mercapto-4-aminobenzoic acid

Work with 4-Amino-3-mercaptobenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Same formula

2-(4-Pyridinylthio)acetic acid10351-19-6 1-(Methylthio)-3-nitrobenzene2524-76-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook