3-(propyldisulfanyl)prop-1-ene

• ChemBase ID: 125693
• Molecular Formular: C6H12S2
• Molecular Mass: 148.28948
• Monoisotopic Mass: 148.03804238
• SMILES: S(SCCC)CC=C
• Canonical SMILES: CCCSSCC=C
• InChI: InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3
• InChIKey: FCSSPCOFDUKHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propyldisulfanyl)prop-1-ene
• IUPAC Traditional name: allyl propyl disulfide
• Synonyms: 2-Propenyl propyl disulphide;4,5-Dithia-1-octene; Allyl propyl disulfide

Database IDs

• CAS Number: 2179-59-1
• PubChem SID: 162220043
• PubChem CID: 16591
• Chemspider ID: 15731
• Wikipedia Title: Allyl_propyl_disulfide

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9091873
• LogD (pH = 7.4): 2.9091873
• Log P: 2.9091873
• Molar Refractivity: 45.5269 cm^3
• Polarizability: 17.726002 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Pale-yellow liquid
• Flash Point: 54.4 °C
• Density: 0.984 g/cm^3