5,5-dimethylthian-3-one

• ChemBase ID: 65192
• Molecular Formular: C7H12OS
• Molecular Mass: 144.23458
• Monoisotopic Mass: 144.060886
• SMILES: C1(C)(C)CC(=O)CSC1
• Canonical SMILES: O=C1CSCC(C1)(C)C
• InChI: InChI=1S/C7H12OS/c1-7(2)3-6(8)4-9-5-7/h3-5H2,1-2H3
• InChIKey: XFNFKMFAIBWJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethylthian-3-one
• IUPAC Traditional name: 5,5-dimethylthian-3-one
• Synonyms: Dihydro-5,5-dimethylthiopyran-3(4H)-one

Database IDs

• CAS Number: 18615-62-8
• MDL Number: MFCD18325142
• PubChem SID: 162030931
• PubChem CID: 59332748

CALCULATED PROPERTIES

• Acid pKa: 18.763485
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5860531
• LogD (pH = 7.4): 1.5860531
• Log P: 1.5860531
• Molar Refractivity: 40.4892 cm^3
• Polarizability: 16.029112 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%