3-[(2-hydroxyethyl)disulfanyl]propanoic acid

• ChemBase ID: 170560
• Molecular Formular: C5H10O3S2
• Molecular Mass: 182.2611
• Monoisotopic Mass: 182.00713618
• SMILES: OCCSSCCC(=O)O
• Canonical SMILES: OCCSSCCC(=O)O
• InChI: InChI=1S/C5H10O3S2/c6-2-4-10-9-3-1-5(7)8/h6H,1-4H2,(H,7,8)
• InChIKey: TZVJZLAMGRUOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)disulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(2-hydroxyethyl)disulfanyl]propanoic acid
• Synonyms: 7-Hydroxy-4,5-dithiaheptanoic Acid; 3-(2-Hydroxyethyldithio)propionic Acid

Database IDs

• CAS Number: 1076198-23-6
• PubChem SID: 164226470
• PubChem CID: 29981548

CALCULATED PROPERTIES

• Acid pKa: 4.2180343
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2068331
• LogD (pH = 7.4): -2.9263053
• Log P: 0.094799764
• Molar Refractivity: 44.2783 cm^3
• Polarizability: 17.320375 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Waxy Solid
• Melting Point: 53-57°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere