3-(methylsulfanyl)propanenitrile

• ChemBase ID: 60414
• Molecular Formular: C4H7NS
• Molecular Mass: 101.17008
• Monoisotopic Mass: 101.02992023
• SMILES: N#CCCSC
• Canonical SMILES: CSCCC#N
• InChI: InChI=1S/C4H7NS/c1-6-4-2-3-5/h2,4H2,1H3
• InChIKey: INDWVHABTMSBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)propanenitrile
• IUPAC Traditional name: 3-(methylsulfanyl)propanenitrile
• Synonyms: 3-METHYLMERCAPTOPROPIONITRILE; 3-(Methylthio)propanenitrile

Database IDs

• MDL Number: MFCD00045646
• PubChem SID: 162026155
• PubChem CID: 548386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.89274645
• LogD (pH = 7.4): 0.89274645
• Log P: 0.89274645
• Molar Refractivity: 28.7042 cm^3
• Polarizability: 10.999342 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

MP Biomedicals - 05226308

MP Biomedicals Rare Chemical collection