3-chloro-4-[(4-methoxyphenyl)sulfanyl]aniline

• ChemBase ID: 264631
• Molecular Formular: C13H12ClNOS
• Molecular Mass: 265.75848
• Monoisotopic Mass: 265.03281269
• SMILES: c1(c(cc(N)cc1)Cl)Sc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Sc1ccc(cc1Cl)N
• InChI: InChI=1S/C13H12ClNOS/c1-16-10-3-5-11(6-4-10)17-13-7-2-9(15)8-12(13)14/h2-8H,15H2,1H3
• InChIKey: CZKIDNZYRALHKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(4-methoxyphenyl)sulfanyl]aniline
• IUPAC Traditional name: 3-chloro-4-[(4-methoxyphenyl)sulfanyl]aniline
• Synonyms: 3-chloro-4-[(4-methoxyphenyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD11132355
• PubChem SID: 164320541
• PubChem CID: 28401591

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7772567
• LogD (pH = 7.4): 3.7794151
• Log P: 3.7794428
• Molar Refractivity: 74.7105 cm^3
• Polarizability: 28.48652 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 4.194

Product Information

• Purity: 95%