4-methyl-1,3-dithiolan-2-one

• ChemBase ID: 173601
• Molecular Formular: C4H6OS2
• Molecular Mass: 134.21984
• Monoisotopic Mass: 133.98600681
• SMILES: S1CC(SC1=O)C
• Canonical SMILES: CC1CSC(=O)S1
• InChI: InChI=1S/C4H6OS2/c1-3-2-6-4(5)7-3/h3H,2H2,1H3
• InChIKey: DSLRLRPNJIGHLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-dithiolan-2-one
• IUPAC Traditional name: 4-methyl-1,3-dithiolan-2-one
• Synonyms: Dithiocarbonic Acid Cyclic S,S-Propylene Ester; 4-Methyl-1,3-dithiolan-2-one

Database IDs

• CAS Number: 21548-49-2
• PubChem SID: 164229511
• PubChem CID: 190238

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7509534
• LogD (pH = 7.4): 1.7509534
• Log P: 1.7509534
• Molar Refractivity: 34.4562 cm^3
• Polarizability: 13.66817 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true