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

• ChemBase ID: 241280
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: N#Cc1ncc(SC(C)(C)C)cc1
• Canonical SMILES: N#Cc1ccc(cn1)SC(C)(C)C
• InChI: InChI=1S/C10H12N2S/c1-10(2,3)13-9-5-4-8(6-11)12-7-9/h4-5,7H,1-3H3
• InChIKey: RVIYTFVFXCIHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butylsulfanyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 5-(tert-butylsulfanyl)pyridine-2-carbonitrile
• Synonyms: 5-(tert-butylsulfanyl)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD22421843
• PubChem SID: 164297190
• PubChem CID: 71756748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3683605
• LogD (pH = 7.4): 2.3683627
• Log P: 2.368363
• Molar Refractivity: 55.9628 cm^3
• Polarizability: 21.683376 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.463

Product Information

• Purity: 95%