2-methoxy-1,3-bis(methylsulfanyl)propane

• ChemBase ID: 295980
• Molecular Formular: C6H14OS2
• Molecular Mass: 166.30476
• Monoisotopic Mass: 166.04860707
• SMILES: COC(CSC)CSC
• Canonical SMILES: COC(CSC)CSC
• InChI: InChI=1S/C6H14OS2/c1-7-6(4-8-2)5-9-3/h6H,4-5H2,1-3H3
• InChIKey: MOISORXUYSHXRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1,3-bis(methylsulfanyl)propane
• IUPAC Traditional name: 2-methoxy-1,3-bis(methylsulfanyl)propane
• Synonyms: 1,3-Bis(methylthio)-2-methoxypropane; 1,3-二(甲硫基)-2-甲基丙烷

Database IDs

• CAS Number: 31805-84-2
• EC Number: 250-815-2
• MDL Number: MFCD00026040
• PubChem SID: 180681511
• PubChem CID: 520544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7690548
• LogD (pH = 7.4): 1.7690548
• Log P: 1.7690548
• Molar Refractivity: 46.9345 cm^3
• Polarizability: 18.59399 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-98°C/9mm
• Density: 1.08

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 96%