2,4-dimethylthiolan-3-one

• ChemBase ID: 167704
• Molecular Formular: C6H10OS
• Molecular Mass: 130.208
• Monoisotopic Mass: 130.04523594
• SMILES: C1(=O)C(CSC1C)C
• Canonical SMILES: CC1SCC(C1=O)C
• InChI: InChI=1S/C6H10OS/c1-4-3-8-5(2)6(4)7/h4-5H,3H2,1-2H3
• InChIKey: HOMIEGBJQNRINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylthiolan-3-one
• IUPAC Traditional name: 2,4-dimethylthiolan-3-one
• Synonyms: 1,2,4,5-Tetradeoxy-1,4-epithio-2-methyl-3-pentulose; 2,3,4,5-Tetrahydro-2,4-dimethylthiophen-3-one; Dihydro-2,4-dimethyl-3(2H)-thiophenone

Database IDs

• CAS Number: 106014-15-7
• PubChem SID: 162261837
• PubChem CID: 529961

CALCULATED PROPERTIES

• Acid pKa: 18.737453
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6661688
• LogD (pH = 7.4): 1.6661688
• Log P: 1.6661688
• Molar Refractivity: 35.9329 cm^3
• Polarizability: 14.189697 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - D449490

Used in the preparation of sulfur aroma compounds.