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

• ChemBase ID: 284300
• Molecular Formular: C5H5NO2S2
• Molecular Mass: 175.2287
• Monoisotopic Mass: 174.97617041
• SMILES: S1(=O)(=O)C=CC(C1)N=C=S
• Canonical SMILES: S=C=NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C5H5NO2S2/c7-10(8)2-1-5(3-10)6-4-9/h1-2,5H,3H2
• InChIKey: FDGVAEUKGZDPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364414
• PubChem SID: 180669831
• PubChem CID: 16637217

CALCULATED PROPERTIES

• Acid pKa: 14.350808
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.16589843
• LogD (pH = 7.4): 0.16589838
• Log P: 0.16589843
• Molar Refractivity: 41.7902 cm^3
• Polarizability: 17.052143 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): -0.664

Product Information

• Purity: 95%