2-(tert-butylsulfanyl)pyridine-4-carbonitrile

• ChemBase ID: 247853
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: N#Cc1cc(ncc1)SC(C)(C)C
• Canonical SMILES: N#Cc1ccnc(c1)SC(C)(C)C
• InChI: InChI=1S/C10H12N2S/c1-10(2,3)13-9-6-8(7-11)4-5-12-9/h4-6H,1-3H3
• InChIKey: PQMTYQGEOMDXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylsulfanyl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(tert-butylsulfanyl)pyridine-4-carbonitrile
• Synonyms: 2-(tert-butylsulfanyl)pyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD11136355
• PubChem SID: 164303763
• PubChem CID: 303795

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5769699
• LogD (pH = 7.4): 2.57697
• Log P: 2.57697
• Molar Refractivity: 56.6483 cm^3
• Polarizability: 21.690083 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.663

Product Information

• Purity: 95%