2-{1-[(2-aminophenyl)sulfanyl]cyclopentyl}acetonitrile

• ChemBase ID: 272337
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: N#CCC1(Sc2c(N)cccc2)CCCC1
• Canonical SMILES: N#CCC1(CCCC1)Sc1ccccc1N
• InChI: InChI=1S/C13H16N2S/c14-10-9-13(7-3-4-8-13)16-12-6-2-1-5-11(12)15/h1-2,5-6H,3-4,7-9,15H2
• InChIKey: CRSJBUAODJTMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-aminophenyl)sulfanyl]cyclopentyl}acetonitrile
• IUPAC Traditional name: 2-{1-[(2-aminophenyl)sulfanyl]cyclopentyl}acetonitrile
• Synonyms: 2-{1-[(2-aminophenyl)sulfanyl]cyclopentyl}acetonitrile

Database IDs

• MDL Number: MFCD18380655
• PubChem SID: 164328247
• PubChem CID: 50989656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5089815
• LogD (pH = 7.4): 2.5125725
• Log P: 2.5126185
• Molar Refractivity: 69.731 cm^3
• Polarizability: 26.524643 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%