1,3-bis(methylsulfanyl)propan-2-ol

• ChemBase ID: 81172
• Molecular Formular: C5H12OS2
• Molecular Mass: 152.27818
• Monoisotopic Mass: 152.032957
• SMILES: S(CC(O)CSC)C
• Canonical SMILES: CSCC(CSC)O
• InChI: InChI=1S/C5H12OS2/c1-7-3-5(6)4-8-2/h5-6H,3-4H2,1-2H3
• InChIKey: BTQNSLFPJKRBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(methylsulfanyl)propan-2-ol
• IUPAC Traditional name: 1,3-bis(methylsulfanyl)propan-2-ol
• Synonyms: 1,3-Bis(methylthio)-2-propanol; 1,3-bis(methylthio)propan-2-ol; 1,3-二(甲硫基)-2-丙醇

Database IDs

• CAS Number: 31805-83-1
• EC Number: 250-814-7
• MDL Number: MFCD00041435
• Beilstein Number: 1734314
• PubChem SID: 162068291
• PubChem CID: 99550

CALCULATED PROPERTIES

• Acid pKa: 14.6058
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1259283
• LogD (pH = 7.4): 1.1259283
• Log P: 1.1259283
• Molar Refractivity: 42.1833 cm^3
• Polarizability: 16.68062 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112-114°C/5mm

Safety Information

• Safety Statements: 24/25
• TSCA Listed: 否

Product Information

• Purity: 97%