2-methyl-2-(methylsulfanyl)propanenitrile

• ChemBase ID: 241846
• Molecular Formular: C5H9NS
• Molecular Mass: 115.19666
• Monoisotopic Mass: 115.04557029
• SMILES: N#CC(SC)(C)C
• Canonical SMILES: CSC(C#N)(C)C
• InChI: InChI=1S/C5H9NS/c1-5(2,4-6)7-3/h1-3H3
• InChIKey: BCTCSDKMQQXRKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(methylsulfanyl)propanenitrile
• IUPAC Traditional name: 2-methyl-2-(methylsulfanyl)propanenitrile
• Synonyms: 2-methyl-2-(methylsulfanyl)propanenitrile

Database IDs

• MDL Number: MFCD21127166
• PubChem SID: 164297756
• PubChem CID: 119417

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4497079
• LogD (pH = 7.4): 1.4497079
• Log P: 1.4497079
• Molar Refractivity: 33.3104 cm^3
• Polarizability: 12.846987 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.502

Product Information

• Purity: 95%