1,4-dithiane-2-carbonitrile

• ChemBase ID: 81524
• Molecular Formular: C5H7NS2
• Molecular Mass: 145.24578
• Monoisotopic Mass: 145.00199123
• SMILES: N#CC1SCCSC1
• Canonical SMILES: C1SCCSC1C#N
• InChI: InChI=1S/C5H7NS2/c6-3-5-4-7-1-2-8-5/h5H,1-2,4H2
• InChIKey: DNXUGUHLOJHQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175136-94-4
• MDL Number: MFCD00053061
• PubChem SID: 162068643
• PubChem CID: 2777419

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7616074
• LogD (pH = 7.4): 0.7616074
• Log P: 0.7616074
• Molar Refractivity: 39.4118 cm^3
• Polarizability: 15.186079 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.369

Product Information

• Purity: 95%; 97%