3-(propylsulfanyl)prop-1-ene

• ChemBase ID: 108503
• Molecular Formular: C6H12S
• Molecular Mass: 116.22448
• Monoisotopic Mass: 116.06597138
• SMILES: CCCSCC=C
• Canonical SMILES: CCCSCC=C
• InChI: InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
• InChIKey: JMLIYQJQKZYHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propylsulfanyl)prop-1-ene
• IUPAC Traditional name: 3-(propylsulfanyl)prop-1-ene
• Synonyms: ALLYL-n-PROPYL SULFIDE

Database IDs

• CAS Number: 27817-67-0
• EC Number: 248-673-1
• PubChem SID: 162094149
• PubChem CID: 98781

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6266038
• LogD (pH = 7.4): 2.6266038
• Log P: 2.6266038
• Molar Refractivity: 37.4254 cm^3
• Polarizability: 14.636032 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207609

MP Biomedicals Rare Chemical collection