3-({[(2-carboxyethyl)sulfanyl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 85479
• Molecular Formular: C7H12O4S2
• Molecular Mass: 224.29778
• Monoisotopic Mass: 224.01770086
• SMILES: O=C(CCSCSCCC(=O)O)O
• Canonical SMILES: OC(=O)CCSCSCCC(=O)O
• InChI: InChI=1S/C7H12O4S2/c8-6(9)1-3-12-5-13-4-2-7(10)11/h1-5H2,(H,8,9)(H,10,11)
• InChIKey: KAHUZKHNNDOJNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-carboxyethyl)sulfanyl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 3-({[(2-carboxyethyl)sulfanyl]methyl}sulfanyl)propanoic acid
• Synonyms: Methylenebis(3-mercaptopropionic acid); Methylenebis(3-thiopropionic acid); 3-({[(2-carboxyethyl)thio]methyl}thio)propanoic acid; 亚甲基双(3-硫代丙酸)

Database IDs

• CAS Number: 4265-57-0
• EC Number: 224-251-2
• MDL Number: MFCD00020522
• PubChem SID: 162072595
• PubChem CID: 18601

CALCULATED PROPERTIES

• Acid pKa: 3.8267682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.549119
• LogD (pH = 7.4): -4.9381986
• Log P: 1.0396494
• Molar Refractivity: 52.6739 cm^3
• Polarizability: 20.906385 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• 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%