2-(prop-2-en-1-ylsulfanyl)butane

• ChemBase ID: 107681
• Molecular Formular: C7H14S
• Molecular Mass: 130.25106
• Monoisotopic Mass: 130.08162145
• SMILES: CCC(C)SCC=C
• Canonical SMILES: CC(SCC=C)CC
• InChI: InChI=1S/C7H14S/c1-4-6-8-7(3)5-2/h4,7H,1,5-6H2,2-3H3
• InChIKey: QLCUOCVKHIAUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-ylsulfanyl)butane
• IUPAC Traditional name: 2-(prop-2-en-1-ylsulfanyl)butane
• Synonyms: ALLYL-sec-BUTYL SULFIDE

Database IDs

• CAS Number: 70289-07-5
• PubChem SID: 162093964
• PubChem CID: 144394

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.939401
• LogD (pH = 7.4): 2.939401
• Log P: 2.939401
• Molar Refractivity: 41.8934 cm^3
• Polarizability: 16.484083 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05204575

MP Biomedicals Rare Chemical collection