thiolane-2-carbonitrile

• ChemBase ID: 237277
• Molecular Formular: C5H7NS
• Molecular Mass: 113.18078
• Monoisotopic Mass: 113.02992023
• SMILES: N#CC1SCCC1
• Canonical SMILES: N#CC1CCCS1
• InChI: InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h5H,1-3H2
• InChIKey: WCHCAJNRBFUGJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiolane-2-carbonitrile
• IUPAC Traditional name: thiolane-2-carbonitrile
• Synonyms: thiolane-2-carbonitrile; Tetrahydrothiophene-2-carbonitrile

Database IDs

• CAS Number: 112212-94-9
• MDL Number: MFCD00052273
• PubChem SID: 164293187
• PubChem CID: 13778880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.96215355
• LogD (pH = 7.4): 0.96215355
• Log P: 0.96215355
• Molar Refractivity: 31.4387 cm^3
• Polarizability: 12.1201105 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.359

Product Information

• Purity: 95%; 95+%