thietan-3-one

• ChemBase ID: 65251
• Molecular Formular: C3H4OS
• Molecular Mass: 88.12826
• Monoisotopic Mass: 87.99828575
• SMILES: C1(=O)CSC1
• Canonical SMILES: O=C1CSC1
• InChI: InChI=1S/C3H4OS/c4-3-1-5-2-3/h1-2H2
• InChIKey: DQOHDRDDPZNSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thietan-3-one
• IUPAC Traditional name: thietan-3-one
• Synonyms: Thietan-3-one

Database IDs

• CAS Number: 22131-92-6
• MDL Number: MFCD11848696
• PubChem SID: 162030990
• PubChem CID: 12300315

CALCULATED PROPERTIES

• Acid pKa: 16.93482
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.10984957
• LogD (pH = 7.4): 0.10984957
• Log P: 0.10984957
• Molar Refractivity: 22.2635 cm^3
• Polarizability: 8.683263 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.189

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%