thiepan-3-one

• ChemBase ID: 92377
• Molecular Formular: C6H10OS
• Molecular Mass: 130.208
• Monoisotopic Mass: 130.04523594
• SMILES: S1CC(=O)CCCC1
• Canonical SMILES: O=C1CCCCSC1
• InChI: InChI=1S/C6H10OS/c7-6-3-1-2-4-8-5-6/h1-5H2
• InChIKey: MEUUMPRYCUQAQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiepan-3-one
• IUPAC Traditional name: thiepan-3-one
• Synonyms: Thiepan-3-one

Database IDs

• MDL Number: MFCD08543461
• PubChem SID: 162079075
• PubChem CID: 262581

CALCULATED PROPERTIES

• Acid pKa: 18.808714
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2876481
• LogD (pH = 7.4): 1.2876481
• Log P: 1.2876481
• Molar Refractivity: 36.2205 cm^3
• Polarizability: 14.188475 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true