1,4-bis(propylsulfanyl)butane

• ChemBase ID: 107863
• Molecular Formular: C10H22S2
• Molecular Mass: 206.41168
• Monoisotopic Mass: 206.1162927
• SMILES: CCCSCCCCSCCC
• Canonical SMILES: CCCSCCCCSCCC
• InChI: InChI=1S/C10H22S2/c1-3-7-11-9-5-6-10-12-8-4-2/h3-10H2,1-2H3
• InChIKey: NKVHHVXGFXBRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(propylsulfanyl)butane
• IUPAC Traditional name: 1,4-bis(propylsulfanyl)butane
• Synonyms: 4,9-DITHIADODECANE

Database IDs

• CAS Number: 56348-39-1
• PubChem SID: 162093719
• PubChem CID: 294547

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1965055
• LogD (pH = 7.4): 4.1965055
• Log P: 4.1965055
• Molar Refractivity: 64.0664 cm^3
• Polarizability: 25.299688 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205259

MP Biomedicals Rare Chemical collection