thiane-4-carbonitrile

• ChemBase ID: 90562
• Molecular Formular: C6H9NS
• Molecular Mass: 127.20736
• Monoisotopic Mass: 127.04557029
• SMILES: S1CCC(CC1)C#N
• Canonical SMILES: N#CC1CCSCC1
• InChI: InChI=1S/C6H9NS/c7-5-6-1-3-8-4-2-6/h6H,1-4H2
• InChIKey: DQKVZWAEWJUKAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiane-4-carbonitrile
• IUPAC Traditional name: thiane-4-carbonitrile
• Synonyms: Tetrahydro-2H-thiopyran-4-carbonitrile 97%; tetrahydrothiopyran-4-carbonitrile

Database IDs

• CAS Number: 195503-40-3
• MDL Number: MFCD09025909
• PubChem SID: 162077359
• PubChem CID: 21598641

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.147083
• LogD (pH = 7.4): 1.147083
• Log P: 1.147083
• Molar Refractivity: 36.3513 cm^3
• Polarizability: 13.954433 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 97%