3-methyl-2,5-dihydro-1$l^{6}-thiophene-1,1-dione

• ChemBase ID: 107158
• Molecular Formular: C5H8O2S
• Molecular Mass: 132.18082
• Monoisotopic Mass: 132.0245005
• SMILES: CC1=CCS(=O)(=O)C1
• Canonical SMILES: CC1=CCS(=O)(=O)C1
• InChI: InChI=1S/C5H8O2S/c1-5-2-3-8(6,7)4-5/h2H,3-4H2,1H3
• InChIKey: FAYFWMOSHFCQPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2,5-dihydro-1$l^{6}-thiophene-1,1-dione; 3-methyl-2,5-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-methylsulfolene
• Synonyms: ISOPRENE cyclic SULFONE; 3-Methyl-2,5-dihydrothiophene 1,1-dioxide; 2,5-Dihydro-3-methylthiophene 1,1-dioxide; 3-甲基-2,5-二氢噻吩-1,1-二氧化物

Database IDs

• CAS Number: 1193-10-8
• EC Number: 214-765-5
• MDL Number: MFCD00005482
• PubChem SID: 162093748
• PubChem CID: 70941

CALCULATED PROPERTIES

• Acid pKa: 16.106955
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3975413
• LogD (pH = 7.4): -0.3975413
• Log P: -0.3975413
• Molar Refractivity: 32.9986 cm^3
• Polarizability: 13.171036 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64°C

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05202770

MP Biomedicals Rare Chemical collection