3-[(cyclopentylsulfanyl)methyl]aniline hydrochloride

• ChemBase ID: 278523
• Molecular Formular: C12H18ClNS
• Molecular Mass: 243.79602
• Monoisotopic Mass: 243.08484826
• SMILES: S(Cc1cc(N)ccc1)C1CCCC1.Cl
• Canonical SMILES: Nc1cccc(c1)CSC1CCCC1.Cl
• InChI: InChI=1S/C12H17NS.ClH/c13-11-5-3-4-10(8-11)9-14-12-6-1-2-7-12;/h3-5,8,12H,1-2,6-7,9,13H2;1H
• InChIKey: YORBLLOHGXUBGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopentylsulfanyl)methyl]aniline hydrochloride
• IUPAC Traditional name: 3-[(cyclopentylsulfanyl)methyl]aniline hydrochloride
• Synonyms: 3-[(cyclopentylsulfanyl)methyl]aniline hydrochloride

Database IDs

• MDL Number: MFCD19982583
• PubChem SID: 164334433
• PubChem CID: 53626289

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.132009
• LogD (pH = 7.4): 3.162097
• Log P: 3.1624947
• Molar Refractivity: 64.7655 cm^3
• Polarizability: 24.879408 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 3.135

Product Information

• Purity: 95%