1,1-dioxo-1λ6-thiane-4-carbonitrile

• ChemBase ID: 309141
• Molecular Formular: C6H9NO2S
• Molecular Mass: 159.20616
• Monoisotopic Mass: 159.03539953
• SMILES: S1(=O)(=O)CCC(C#N)CC1
• Canonical SMILES: N#CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C6H9NO2S/c7-5-6-1-3-10(8,9)4-2-6/h6H,1-4H2
• InChIKey: ANLYUZZMZKUSMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiane-4-carbonitrile
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiane-4-carbonitrile
• Synonyms: tetrahydro-2H-thiopyran-4-carbonitrile 1,1-dioxide

Database IDs

• CAS Number: 912578-71-3
• MDL Number: MFCD13187856

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.86553377
• LogD (pH = 7.4): -0.86553377
• Log P: -0.86553377
• Molar Refractivity: 37.7282 cm^3
• Polarizability: 15.141915 Å^3
• Polar Surface Area: 57.93 Å^2