1,4-bis(ethylsulfanyl)butane

• ChemBase ID: 107862
• Molecular Formular: C8H18S2
• Molecular Mass: 178.35852
• Monoisotopic Mass: 178.08499258
• SMILES: CCSCCCCSCC
• Canonical SMILES: CCSCCCCSCC
• InChI: InChI=1S/C8H18S2/c1-3-9-7-5-6-8-10-4-2/h3-8H2,1-2H3
• InChIKey: VWVDTVNQHHSYBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(ethylsulfanyl)butane
• IUPAC Traditional name: 1,4-bis(ethylsulfanyl)butane
• Synonyms: 3,8-DITHIADECANE

Database IDs

• CAS Number: 54576-32-8
• PubChem SID: 162094366
• PubChem CID: 294545

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1514604
• LogD (pH = 7.4): 3.1514604
• Log P: 3.1514604
• Molar Refractivity: 55.0184 cm^3
• Polarizability: 21.60707 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205258

MP Biomedicals Rare Chemical collection