2-({[(carboxymethyl)sulfanyl]methanethioyl}sulfanyl)acetic acid

• ChemBase ID: 75244
• Molecular Formular: C5H6O4S3
• Molecular Mass: 226.29374
• Monoisotopic Mass: 225.94282167
• SMILES: S(C(=S)SCC(=O)O)CC(=O)O
• Canonical SMILES: S=C(SCC(=O)O)SCC(=O)O
• InChI: InChI=1S/C5H6O4S3/c6-3(7)1-11-5(10)12-2-4(8)9/h1-2H2,(H,6,7)(H,8,9)
• InChIKey: GQECANUIPBFPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(carboxymethyl)sulfanyl]methanethioyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(carboxymethyl)sulfanyl]methanethioyl}sulfanyl)acetic acid
• Synonyms: Bis(carboxymethyl)trithiocarbonate; Bis(carboxymethyl)trithiocarbonate; 双(羧甲基)三硫代碳酸盐

Database IDs

• CAS Number: 6326-83-6
• EC Number: 228-693-7
• MDL Number: MFCD00004357
• PubChem SID: 162040162; 24850427
• PubChem CID: 80618

CALCULATED PROPERTIES

• Acid pKa: 3.4771206
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.050244
• LogD (pH = 7.4): -5.1779976
• Log P: 1.274267
• Molar Refractivity: 52.0831 cm^3
• Polarizability: 20.709455 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (HO2CCH2S)2CS

DETAILS

Sigma Aldrich - 173029

Packaging
25 g in poly bottle