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

• ChemBase ID: 64066
• Molecular Formular: C4H6O2S
• Molecular Mass: 118.15424
• Monoisotopic Mass: 118.00885043
• SMILES: C1=CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC=C1
• InChI: InChI=1S/C4H6O2S/c5-7(6)3-1-2-4-7/h1,3H,2,4H2
• InChIKey: DYGJDTCGUUMUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1$l^{6}-thiophene-1,1-dione; 2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 2,3-dihydro-1$l^{6}-thiophene-1,1-dione; 2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 2,3-Dihydrothiophene 1,1-dioxide

Database IDs

• CAS Number: 1192-16-1
• MDL Number: MFCD00195935
• PubChem SID: 162029805
• PubChem CID: 14497

CALCULATED PROPERTIES

• Acid pKa: 16.003384
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.50333256
• LogD (pH = 7.4): -0.50333256
• Log P: -0.50333256
• Molar Refractivity: 27.9285 cm^3
• Polarizability: 11.343716 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 64°C
• Hydrophobicity(logP): -1.068

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 96%