1,3-bis(methylsulfanyl)propane

• ChemBase ID: 295816
• Molecular Formular: C5H12S2
• Molecular Mass: 136.27878
• Monoisotopic Mass: 136.03804238
• SMILES: CSCCCSC
• Canonical SMILES: CSCCCSC
• InChI: InChI=1S/C5H12S2/c1-6-4-3-5-7-2/h3-5H2,1-2H3
• InChIKey: JIZDZCFZPMIBPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24949-35-7
• MDL Number: MFCD00039811
• Beilstein Number: 1732333
• PubChem SID: 180681347
• PubChem CID: 141161

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.128038
• LogD (pH = 7.4): 2.128038
• Log P: 2.128038
• Molar Refractivity: 40.7782 cm^3
• Polarizability: 16.06773 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90°C/12mm
• Flash Point: >100°C(212°F)
• Density: 1.011
• Refractive Index: 1.5190

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%