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

• ChemBase ID: 121587
• Molecular Formular: C5H5NO2S2
• Molecular Mass: 175.2287
• Monoisotopic Mass: 174.97617041
• SMILES: S1(=O)(=O)CC(=CC1)N=C=S
• Canonical SMILES: S=C=NC1=CCS(=O)(=O)C1
• InChI: InChI=1S/C5H5NO2S2/c7-10(8)2-1-5(3-10)6-4-9/h1H,2-3H2
• InChIKey: CBOYHLGOMXRMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215940
• PubChem CID: 2049296

CALCULATED PROPERTIES

• Acid pKa: 13.73389
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.25382146
• LogD (pH = 7.4): -0.25382167
• Log P: -0.25382146
• Molar Refractivity: 43.2631 cm^3
• Polarizability: 17.053259 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true