3-(phenylsulfanyl)aniline

• ChemBase ID: 272203
• Molecular Formular: C12H11NS
• Molecular Mass: 201.28744
• Monoisotopic Mass: 201.06122036
• SMILES: S(c1cc(N)ccc1)c1ccccc1
• Canonical SMILES: Nc1cccc(c1)Sc1ccccc1
• InChI: InChI=1S/C12H11NS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2
• InChIKey: JMYWFKZHEPVSIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylsulfanyl)aniline
• IUPAC Traditional name: 3-(phenylsulfanyl)aniline
• Synonyms: 3-(phenylsulfanyl)aniline

Database IDs

• MDL Number: MFCD12799997
• PubChem SID: 164328113
• PubChem CID: 23423642

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3233676
• LogD (pH = 7.4): 3.3329458
• Log P: 3.3330693
• Molar Refractivity: 63.4425 cm^3
• Polarizability: 24.149565 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.253

Product Information

• Purity: 95%