1,4-oxathiane-2-carbonitrile

• ChemBase ID: 235993
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: N#CC1OCCSC1
• Canonical SMILES: C1SCCOC1C#N
• InChI: InChI=1S/C5H7NOS/c6-3-5-4-8-2-1-7-5/h5H,1-2,4H2
• InChIKey: DLLLXDKYBSOEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-oxathiane-2-carbonitrile
• IUPAC Traditional name: 1,4-oxathiane-2-carbonitrile
• Synonyms: 1,4-oxathiane-2-carbonitrile

Database IDs

• MDL Number: MFCD22196489
• PubChem SID: 164291903
• PubChem CID: 71755620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23359667
• LogD (pH = 7.4): 0.23359667
• Log P: 0.23359667
• Molar Refractivity: 33.1818 cm^3
• Polarizability: 12.834594 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.334

Product Information

• Purity: 95%