4-(cyclopentylsulfanyl)aniline hydrochloride

• ChemBase ID: 241319
• Molecular Formular: C11H16ClNS
• Molecular Mass: 229.76944
• Monoisotopic Mass: 229.0691982
• SMILES: S(c1ccc(N)cc1)C1CCCC1.Cl
• Canonical SMILES: Nc1ccc(cc1)SC1CCCC1.Cl
• InChI: InChI=1S/C11H15NS.ClH/c12-9-5-7-11(8-6-9)13-10-3-1-2-4-10;/h5-8,10H,1-4,12H2;1H
• InChIKey: IZRBHBWGYGHVKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopentylsulfanyl)aniline hydrochloride
• IUPAC Traditional name: 4-(cyclopentylsulfanyl)aniline hydrochloride
• Synonyms: 4-(cyclopentylsulfanyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD22421855
• PubChem SID: 164297229
• PubChem CID: 71756762

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8763404
• LogD (pH = 7.4): 2.919109
• Log P: 2.919683
• Molar Refractivity: 60.0289 cm^3
• Polarizability: 23.011778 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 2.946

Product Information

• Purity: 95%