2-methyl-4-(phenylsulfanyl)aniline

• ChemBase ID: 263293
• Molecular Formular: C13H13NS
• Molecular Mass: 215.31402
• Monoisotopic Mass: 215.07687042
• SMILES: c1(c(ccc(Sc2ccccc2)c1)N)C
• Canonical SMILES: Nc1ccc(cc1C)Sc1ccccc1
• InChI: InChI=1S/C13H13NS/c1-10-9-12(7-8-13(10)14)15-11-5-3-2-4-6-11/h2-9H,14H2,1H3
• InChIKey: MSHFAYZIPPSWHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(phenylsulfanyl)aniline
• IUPAC Traditional name: 2-methyl-4-(phenylsulfanyl)aniline
• Synonyms: 2-methyl-4-(phenylsulfanyl)aniline

Database IDs

• MDL Number: MFCD12169264
• PubChem SID: 164319203
• PubChem CID: 10536649

CALCULATED PROPERTIES

• Polarizability: 25.912138 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8377182
• LogD (pH = 7.4): 3.846379
• Log P: 3.8464906
• Molar Refractivity: 68.4837 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.702

Product Information

• Purity: 95%