1,1-dioxo-1λ6-thiolane-3-carbonitrile

• ChemBase ID: 254779
• Molecular Formular: C5H7NO2S
• Molecular Mass: 145.17958
• Monoisotopic Mass: 145.01974947
• SMILES: S1(=O)(=O)CC(C#N)CC1
• Canonical SMILES: N#CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C5H7NO2S/c6-3-5-1-2-9(7,8)4-5/h5H,1-2,4H2
• InChIKey: CHNZCZASRHSRAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dioxo-1λ^6-thiolane-3-carbonitrile
• IUPAC Traditional name: 1,1-dioxo-1λ^6-thiolane-3-carbonitrile
• Synonyms: tetrahydrothiophene-3-carbonitrile 1,1-dioxide; tetrahydro-3-thiophenecarbonitrile 1,1-dioxide

Database IDs

• CAS Number: 17389-09-2
• MDL Number: MFCD06809749
• PubChem SID: 164310689
• PubChem CID: 16449568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.154195
• LogD (pH = 7.4): -1.154195
• Log P: -1.154195
• Molar Refractivity: 32.9732 cm^3
• Polarizability: 13.322532 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.689

Product Information

• Purity: 95%