4-[1-(phenylsulfanyl)ethyl]aniline hydrochloride

• ChemBase ID: 236119
• Molecular Formular: C14H16ClNS
• Molecular Mass: 265.80154
• Monoisotopic Mass: 265.0691982
• SMILES: S(C(c1ccc(N)cc1)C)c1ccccc1.Cl
• Canonical SMILES: Nc1ccc(cc1)C(Sc1ccccc1)C.Cl
• InChI: InChI=1S/C14H15NS.ClH/c1-11(12-7-9-13(15)10-8-12)16-14-5-3-2-4-6-14;/h2-11H,15H2,1H3;1H
• InChIKey: IFOBFIHITLYNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(phenylsulfanyl)ethyl]aniline hydrochloride
• IUPAC Traditional name: 4-[1-(phenylsulfanyl)ethyl]aniline hydrochloride
• Synonyms: 4-[1-(phenylsulfanyl)ethyl]aniline hydrochloride

Database IDs

• MDL Number: MFCD22196517
• PubChem SID: 164292029
• PubChem CID: 71755642

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.678168
• LogD (pH = 7.4): 3.705667
• Log P: 3.7060292
• Molar Refractivity: 72.6471 cm^3
• Polarizability: 27.851595 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.351

Product Information

• Purity: 95%