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

• ChemBase ID: 85478
• Molecular Formular: C5H8O4S2
• Molecular Mass: 196.24462
• Monoisotopic Mass: 195.98640074
• SMILES: O=C(O)CSCSCC(=O)O
• Canonical SMILES: OC(=O)CSCSCC(=O)O
• InChI: InChI=1S/C5H8O4S2/c6-4(7)1-10-3-11-2-5(8)9/h1-3H2,(H,6,7)(H,8,9)
• InChIKey: CZEVAMMETWVBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(carboxymethyl)sulfanyl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[(carboxymethyl)sulfanyl]methyl}sulfanyl)acetic acid
• Synonyms: Methylene bis(mercaptoacetic acid); Methylenebis(thioacetic acid); 2-({[(carboxymethyl)thio]methyl}thio)acetic acid; METHYLENEBISTHIOGLYCOLIC ACID; 亚甲基双硫代乙酸

Database IDs

• CAS Number: 2068-24-8
• EC Number: 218-189-5
• MDL Number: MFCD00021766
• PubChem SID: 162072594
• PubChem CID: 74949

CALCULATED PROPERTIES

• Acid pKa: 3.5246778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0623229
• LogD (pH = 7.4): -6.23757
• Log P: 0.15051205
• Molar Refractivity: 43.4719 cm^3
• Polarizability: 17.283773 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%

DETAILS

MP Biomedicals - 05208347

MP Biomedicals Rare Chemical collection