4-(tert-butylsulfanyl)benzonitrile

• ChemBase ID: 240756
• Molecular Formular: C11H13NS
• Molecular Mass: 191.29262
• Monoisotopic Mass: 191.07687042
• SMILES: N#Cc1ccc(SC(C)(C)C)cc1
• Canonical SMILES: N#Cc1ccc(cc1)SC(C)(C)C
• InChI: InChI=1S/C11H13NS/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-7H,1-3H3
• InChIKey: CJZBMYCTJNARBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butylsulfanyl)benzonitrile
• IUPAC Traditional name: 4-(tert-butylsulfanyl)benzonitrile
• Synonyms: 4-(tert-butylsulfanyl)benzonitrile

Database IDs

• MDL Number: MFCD11136358
• PubChem SID: 164296666
• PubChem CID: 14950093

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2001848
• LogD (pH = 7.4): 3.2001848
• Log P: 3.2001848
• Molar Refractivity: 58.4917 cm^3
• Polarizability: 22.592094 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.501

Product Information

• Purity: 95%