4-[(3,4-dimethylphenyl)sulfanyl]aniline hydrochloride

• ChemBase ID: 232062
• Molecular Formular: C14H16ClNS
• Molecular Mass: 265.80154
• Monoisotopic Mass: 265.0691982
• SMILES: c1(cc(Sc2ccc(N)cc2)ccc1C)C.Cl
• Canonical SMILES: Nc1ccc(cc1)Sc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C14H15NS.ClH/c1-10-3-6-14(9-11(10)2)16-13-7-4-12(15)5-8-13;/h3-9H,15H2,1-2H3;1H
• InChIKey: YASMYLIXACCLLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,4-dimethylphenyl)sulfanyl]aniline hydrochloride
• IUPAC Traditional name: 4-[(3,4-dimethylphenyl)sulfanyl]aniline hydrochloride
• Synonyms: 4-[(3,4-dimethylphenyl)thio]aniline hydrochloride

Database IDs

• MDL Number: MFCD07284195
• PubChem SID: 164287972
• PubChem CID: 16241921

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3479795
• LogD (pH = 7.4): 4.35976
• Log P: 4.359912
• Molar Refractivity: 73.5249 cm^3
• Polarizability: 27.676903 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 4.201

Product Information

• Purity: 95%
• Salt Data: HCl