3-methyl-1-(methylsulfanyl)butane

• ChemBase ID: 106821
• Molecular Formular: C6H14S
• Molecular Mass: 118.24036
• Monoisotopic Mass: 118.08162145
• SMILES: CSCCC(C)C
• Canonical SMILES: CSCCC(C)C
• InChI: InChI=1S/C6H14S/c1-6(2)4-5-7-3/h6H,4-5H2,1-3H3
• InChIKey: ABIKQXWLJOURPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(methylsulfanyl)butane
• IUPAC Traditional name: 3-methyl-1-(methylsulfanyl)butane
• Synonyms: METHYL ISOAMYL SULFIDE

Database IDs

• CAS Number: 13286-90-3
• PubChem SID: 162090107
• PubChem CID: 294568

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7307196
• LogD (pH = 7.4): 2.7307196
• Log P: 2.7307196
• Molar Refractivity: 37.3631 cm^3
• Polarizability: 14.865629 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201544

MP Biomedicals Rare Chemical collection