chempirical

((Phenylthioxomethyl)thio)acetic acid

C9H8O2S2CAS 942-91-6212.28 g/mol

Open in Covalent MOL file
OHOSS
Carboxylic acidSulfide

Properties

Molecular formula
C9H8O2S2
Molar mass
212.28 g/mol
Exact mass
211.9966 Da
Melting point
123–125 °C
logP
2.18Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
942-91-6
SMILES
O=C(O)CSC(=S)c1ccccc1
InChIKey
XBEIANFIOZTEDE-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

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

Names and synonyms

17 names · show all
  • S-(Thiobenzoyl)thioglycolic acid
  • Acetic acid, 2-[(phenylthioxomethyl)thio]-
  • Benzoic acid, dithio-, ester with mercaptoacetic acid
  • Acetic acid, [(phenylthioxomethyl)thio]-
  • Benzoic acid, dithio-, carboxymethyl ester
  • Acetic acid, mercapto-, dithiobenzoate
  • 2-[(Phenylthioxomethyl)thio]acetic acid
  • Thiobenzoyl thioglycolate
  • (Thiobenzoylthio)acetic acid
  • Carboxymethyl dithiobenzoate
  • NSC 42331
  • NSC 68200
  • [(Phenylcarbonothioyl)thio]acetic acid
  • 2-(Phenylcarbonothioylthio)acetic acid
  • 2-(Thiobenzoylthio)acetic acid
  • 2-(Benzothioylthio)acetic acid
  • 2-(Benzenecarbonothioylsulfanyl)acetic acid

Reactions

Work with ((Phenylthioxomethyl)thio)acetic 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

(Phenylthio)acetic acid103-04-855 % similar 2-((Phenylmethyl)thio)acetic acid103-46-850 % similar 2,2′-[Carbonothioylbis(thio)]bis[acetic acid]6326-83-650 % similar 2-[(Diphenylmethyl)thio]acetic acid63547-22-850 % similar Benzoylacetic acid614-20-049 % similar 3-Benzoylpropionic acid2051-95-847 % similar 4-Cyano-4-(thiobenzoylthio)pentanoic acid201611-92-947 % similar δ-Oxobenzenepentanoic acid1501-05-945 % similar

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

Elsewhere

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