[(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)sulfanyl]formonitrile

• ChemBase ID: 113295
• Molecular Formular: C5H5NO2S2
• Molecular Mass: 175.2287
• Monoisotopic Mass: 174.97617041
• SMILES: S1(=O)(=O)C=CC(C1)SC#N
• Canonical SMILES: N#CSC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C5H5NO2S2/c6-4-9-5-1-2-10(7,8)3-5/h1-2,5H,3H2
• InChIKey: FPVZCZACFVXKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)sulfanyl]formonitrile
• IUPAC Traditional name: [(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)sulfanyl]formonitrile
• Synonyms: 1,1-Dioxido-2,3-dihydro-3-thienyl thiocyanate

Database IDs

• CAS Number: 73909-05-4
• MDL Number: MFCD00154880
• PubChem SID: 162097872
• PubChem CID: 99741

CALCULATED PROPERTIES

• Acid pKa: 13.063406
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.2964992
• LogD (pH = 7.4): -0.29650012
• Log P: -0.29649916
• Molar Refractivity: 40.6347 cm^3
• Polarizability: 16.174946 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.316

Product Information

• Purity: 95+%