4-[(4-methoxyphenyl)sulfanyl]aniline

• ChemBase ID: 269871
• Molecular Formular: C13H13NOS
• Molecular Mass: 231.31342
• Monoisotopic Mass: 231.07178504
• SMILES: S(c1ccc(cc1)OC)c1ccc(N)cc1
• Canonical SMILES: COc1ccc(cc1)Sc1ccc(cc1)N
• InChI: InChI=1S/C13H13NOS/c1-15-11-4-8-13(9-5-11)16-12-6-2-10(14)3-7-12/h2-9H,14H2,1H3
• InChIKey: AQVVQTSIDWYIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11132356
• PubChem SID: 164325781
• PubChem CID: 12337978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1664522
• LogD (pH = 7.4): 3.1752844
• Log P: 3.175398
• Molar Refractivity: 69.9057 cm^3
• Polarizability: 26.62684 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.206

Product Information

• Purity: 95%