4-(phenylsulfanyl)aniline

• ChemBase ID: 44782
• Molecular Formular: C12H11NS
• Molecular Mass: 201.28744
• Monoisotopic Mass: 201.06122036
• SMILES: S(c1ccc(N)cc1)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)Sc1ccccc1
• InChI: InChI=1S/C12H11NS/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9H,13H2
• InChIKey: TZQVSGOOKNNDFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(phenylsulfanyl)aniline
• IUPAC Traditional name: 4-(phenylsulfanyl)aniline
• Synonyms: 4-(Phenylthio)aniline; 4-(Phenylsulfanyl)aniline

Database IDs

• CAS Number: 1135-14-4
• MDL Number: MFCD00094027
• PubChem SID: 162049545
• PubChem CID: 96081

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3210478
• LogD (pH = 7.4): 3.3329158
• Log P: 3.3330693
• Molar Refractivity: 63.4425 cm^3
• Polarizability: 24.1462 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%