2-ethyl-3,6-dimethylthian-4-one

• ChemBase ID: 310577
• Molecular Formular: C9H16OS
• Molecular Mass: 172.28774
• Monoisotopic Mass: 172.09218613
• SMILES: C1(=O)C(C(SC(C1)C)CC)C
• Canonical SMILES: CCC1SC(C)CC(=O)C1C
• InChI: InChI=1S/C9H16OS/c1-4-9-7(3)8(10)5-6(2)11-9/h6-7,9H,4-5H2,1-3H3
• InChIKey: QNNFEZMOBOWVAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3,6-dimethylthian-4-one
• IUPAC Traditional name: 2-ethyl-3,6-dimethylthian-4-one
• Synonyms: 2-ethyl-3,6-dimethyltetrahydro-4H-thiopyran-4-one

Database IDs

• CAS Number: 462065-51-6
• MDL Number: MFCD00461807

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6900897
• LogD (pH = 7.4): 2.6900897
• Log P: 2.6900897
• Molar Refractivity: 49.5 cm^3
• Polarizability: 19.713156 Å^3
• Polar Surface Area: 17.07 Å^2