3-[(2-aminophenyl)sulfanyl]butanenitrile

• ChemBase ID: 272340
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: N#CCC(Sc1c(N)cccc1)C
• Canonical SMILES: N#CCC(Sc1ccccc1N)C
• InChI: InChI=1S/C10H12N2S/c1-8(6-7-11)13-10-5-3-2-4-9(10)12/h2-5,8H,6,12H2,1H3
• InChIKey: KMBBRAKSDJLGEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-aminophenyl)sulfanyl]butanenitrile
• IUPAC Traditional name: 3-[(2-aminophenyl)sulfanyl]butanenitrile
• Synonyms: 3-[(2-aminophenyl)sulfanyl]butanenitrile

Database IDs

• MDL Number: MFCD18380657
• PubChem SID: 164328250
• PubChem CID: 50986587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7509103
• LogD (pH = 7.4): 1.7544556
• Log P: 1.754501
• Molar Refractivity: 57.7978 cm^3
• Polarizability: 21.724884 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.095

Product Information

• Purity: 95%