1,4-dithiepan-6-one

• ChemBase ID: 306840
• Molecular Formular: C5H8OS2
• Molecular Mass: 148.24642
• Monoisotopic Mass: 148.00165688
• SMILES: C1(=O)CSCCSC1
• Canonical SMILES: O=C1CSCCSC1
• InChI: InChI=1S/C5H8OS2/c6-5-3-7-1-2-8-4-5/h1-4H2
• InChIKey: KIOFHPFBUIVDOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dithiepan-6-one
• IUPAC Traditional name: 1,4-dithiepan-6-one
• Synonyms: 1,4-dithiepan-6-one

Database IDs

• CAS Number: 34654-19-8
• MDL Number: MFCD08059773

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6425333
• LogD (pH = 7.4): 0.6425333
• Log P: 0.6425333
• Molar Refractivity: 39.5926 cm^3
• Polarizability: 15.417978 Å^3
• Polar Surface Area: 17.07 Å^2