1-(butylsulfanyl)ethan-1-one

• ChemBase ID: 109370
• Molecular Formular: C6H12OS
• Molecular Mass: 132.22388
• Monoisotopic Mass: 132.060886
• SMILES: CCCCSC(=O)C
• Canonical SMILES: CCCCSC(=O)C
• InChI: InChI=1S/C6H12OS/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
• InChIKey: XBHDWERUSGIZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(butylsulfanyl)ethanone
• Synonyms: BUTYL THIOACETATE

Database IDs

• PubChem SID: 162106298
• PubChem CID: 136717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8972989
• LogD (pH = 7.4): 1.8972989
• Log P: 1.8972989
• Molar Refractivity: 37.6313 cm^3
• Polarizability: 14.954492 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210806

MP Biomedicals Rare Chemical collection