5-chloro-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 113524
• Molecular Formular: C4H5ClO2S
• Molecular Mass: 152.5993
• Monoisotopic Mass: 151.96987808
• SMILES: S1(=O)(=O)C(=CCC1)Cl
• Canonical SMILES: ClC1=CCCS1(=O)=O
• InChI: InChI=1S/C4H5ClO2S/c5-4-2-1-3-8(4,6)7/h2H,1,3H2
• InChIKey: GOFJEUGVRXSVIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 2-chloro-4,5-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 5-Chloro-2,3-dihydrothiophene 1,1-dioxide

Database IDs

• CAS Number: 6211-59-2
• MDL Number: MFCD03037866
• PubChem SID: 162098714
• PubChem CID: 3756263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9112532
• LogD (pH = 7.4): 0.9112532
• Log P: 0.9112532
• Molar Refractivity: 31.3226 cm^3
• Polarizability: 13.2785425 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.7

Product Information

• Purity: 95+%