(butan-2-ylsulfanyl)carbonitrile

• ChemBase ID: 78498
• Molecular Formular: C5H9NS
• Molecular Mass: 115.19666
• Monoisotopic Mass: 115.04557029
• SMILES: S(C(C)CC)C#N
• Canonical SMILES: CC(SC#N)CC
• InChI: InChI=1S/C5H9NS/c1-3-5(2)7-4-6/h5H,3H2,1-2H3
• InChIKey: HMDYBNCYTSFZEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (butan-2-ylsulfanyl)carbonitrile
• IUPAC Traditional name: sec-butylsulfanylcarbonitrile
• Synonyms: 2-Butyl thiocyanate

Database IDs

• MDL Number: MFCD00955712
• PubChem SID: 162043264
• PubChem CID: 2761389

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9811115
• LogD (pH = 7.4): 1.9811115
• Log P: 1.9811115
• Molar Refractivity: 33.788 cm^3
• Polarizability: 12.885535 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true