chempirical

2,2′-Dithiobis(3-methylbenzoic acid)

C16H14O4S2CAS 13363-59-2334.40 g/mol

Open in Covalent MOL file
OOHSSOHO
Carboxylic acidDisulfide

Properties

Molecular formula
C16H14O4S2
Molar mass
334.40 g/mol
Exact mass
334.0334 Da
Melting point
251–253 °C
logP
4.50Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
5

Identifiers

CAS number
13363-59-2
SMILES
Cc1cccc(C(=O)O)c1SSc1c(C)cccc1C(=O)O
InChIKey
NRIKVCMXILLQNH-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O4S2/c1-9-5-3-7-11(15(17)18)13(9)21-22-14-10(2)6-4-8-12(14)16(19)20/h3-8H,1-2H3,(H,17,18)(H,19,20)

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

Names and synonyms

3 names
  • Benzoic acid, 2,2′-dithiobis[3-methyl-
  • m-Toluic acid, 2,2′-dithiodi-
  • 2-[(2-Carboxy-6-methylphenyl)disulfanyl]-3-methylbenzoic acid

Work with 2,2′-Dithiobis(3-methylbenzoic 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

Similar compounds

2,3-Dimethylbenzoic acid603-79-264 % similar 2-Iodo-3-methylbenzoic acid108078-14-462 % similar 3-Methylsalicylic acid83-40-962 % similar 2-Amino-3-methylbenzoic acid4389-45-160 % similar 2,6-Dimethylbenzoic acid632-46-256 % similar 3-Methyl-2-nitrobenzoic acid5437-38-753 % similar Mefenamic acid61-68-751 % similar 2,2′-Dithiodibenzoic acid119-80-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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