1-(methylsulfanyl)hexane

• ChemBase ID: 109780
• Molecular Formular: C7H16S
• Molecular Mass: 132.26694
• Monoisotopic Mass: 132.09727151
• SMILES: CCCCCCSC
• Canonical SMILES: CCCCCCSC
• InChI: InChI=1S/C7H16S/c1-3-4-5-6-7-8-2/h3-7H2,1-2H3
• InChIKey: LZRXQHHKXDXOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methylsulfanyl)hexane
• IUPAC Traditional name: 1-(methylsulfanyl)hexane
• Synonyms: n-HEXYL METHYL SULFIDE

Database IDs

• CAS Number: 20291-60-5
• PubChem SID: 162089242
• PubChem CID: 519759

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3328378
• LogD (pH = 7.4): 3.3328378
• Log P: 3.3328378
• Molar Refractivity: 42.0165 cm^3
• Polarizability: 16.71242 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29