3-isocyanato-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 113532
• Molecular Formular: C5H5NO3S
• Molecular Mass: 159.1631
• Monoisotopic Mass: 158.99901403
• SMILES: S1(=O)(=O)C=CC(C1)N=C=O
• Canonical SMILES: O=C=NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C5H5NO3S/c7-4-6-5-1-2-10(8,9)3-5/h1-2,5H,3H2
• InChIKey: VKJXCKZNXWROIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-isocyanato-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 3-Isocyanato-2,3-dihydrothiophene 1,1-dioxide

Database IDs

• MDL Number: MFCD03037886
• PubChem SID: 162098835
• PubChem CID: 2772220

CALCULATED PROPERTIES

• Acid pKa: 13.893337
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.94637114
• LogD (pH = 7.4): -0.9463713
• Log P: -0.94637114
• Molar Refractivity: 33.7993 cm^3
• Polarizability: 13.795682 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.898

Product Information

• Purity: 95+%