2,2′-[Carbonothioylbis(thio)]bis[acetic acid]

C5H6O4S3CAS 6326-83-6226.28 g/mol

Open in Covalent MOL file
OHOSSSOOH
Carboxylic acidSulfide

Properties

Molecular formula
C5H6O4S3
Molar mass
226.28 g/mol
Exact mass
225.9428 Da
Melting point
172–173 °C
logP
0.91Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 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
6326-83-6
SMILES
O=C(O)CSC(=S)SCC(=O)O
InChIKey
GQECANUIPBFPLA-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O4S3/c6-3(7)1-11-5(10)12-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)

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Names and synonyms

11 names
  • Acetic acid, 2,2′-[carbonothioylbis(thio)]bis-
  • Carbonic acid, trithio-, diester with mercaptoacetic acid
  • Carbonic acid, trithio-, bis(carboxymethyl) ester
  • Trithiocarbodiglycolic acid
  • Bis(carboxymethyl) trithiocarbonate
  • Thiocarbonyldithioglycolic acid
  • Di(carboxymethyl) trithiocarbonate
  • NSC 30797
  • 2-(Carboxymethylsulfanylcarbothioylsulfanyl)acetic acid
  • 2-([[(Carboxymethyl)sulfanyl]methanethioyl]sulfanyl)acetic acid
  • 3,5-Dithia-4-thioxo-1,7-heptanedioic acid

Reactions

Work with 2,2′-[Carbonothioylbis(thio)]bis[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

Thiodiglycolic acid123-93-352 % similar Dithiodiglycolic acid505-73-752 % similar ((Phenylthioxomethyl)thio)acetic acid942-91-650 % similar 2,2′-[Methylenebis(thio)]bis[acetic acid]2068-24-848 % similar (Ethylenedithio)diacetic acid7244-02-248 % similar (Methylthio)acetic acid2444-37-346 % similar S-Carboxyethylisothiuronium chloride5425-78-544 % similar 2-(Ethylthio)acetic acid627-04-343 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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