1,6-bis(methylsulfanyl)hexane

• ChemBase ID: 108157
• Molecular Formular: C8H18S2
• Molecular Mass: 178.35852
• Monoisotopic Mass: 178.08499258
• SMILES: CSCCCCCCSC
• Canonical SMILES: CSCCCCCCSC
• InChI: InChI=1S/C8H18S2/c1-9-7-5-3-4-6-8-10-2/h3-8H2,1-2H3
• InChIKey: YRPUVJJVONDEFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis(methylsulfanyl)hexane
• IUPAC Traditional name: 1,6-bis(methylsulfanyl)hexane
• Synonyms: 2,9-DITHIADECANE

Database IDs

• CAS Number: 56348-40-4
• PubChem SID: 162095117
• PubChem CID: 294646

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5345378
• LogD (pH = 7.4): 3.5345378
• Log P: 3.5345378
• Molar Refractivity: 54.6248 cm^3
• Polarizability: 21.605011 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206272

MP Biomedicals Rare Chemical collection