tetramethylthietan-3-one

• ChemBase ID: 65330
• Molecular Formular: C7H12OS
• Molecular Mass: 144.23458
• Monoisotopic Mass: 144.060886
• SMILES: S1C(C(=O)C1(C)C)(C)C
• Canonical SMILES: O=C1C(C)(C)SC1(C)C
• InChI: InChI=1S/C7H12OS/c1-6(2)5(8)7(3,4)9-6/h1-4H3
• InChIKey: RDTYEOXWKJSNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethylthietan-3-one
• IUPAC Traditional name: tetramethylthietan-3-one
• Synonyms: 2,2,4,4-Tetramethylthietan-3-one

Database IDs

• CAS Number: 58721-01-0
• MDL Number: MFCD09865540
• PubChem SID: 162031069
• PubChem CID: 282214

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1129098
• LogD (pH = 7.4): 2.1129098
• Log P: 2.1129098
• Molar Refractivity: 40.6779 cm^3
• Polarizability: 16.035442 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: 96%