4-[2-(methylsulfanyl)ethyl]aniline

• ChemBase ID: 269291
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c1(N)ccc(cc1)CCSC
• Canonical SMILES: CSCCc1ccc(cc1)N
• InChI: InChI=1S/C9H13NS/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5H,6-7,10H2,1H3
• InChIKey: UZSOOSNDONDRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methylsulfanyl)ethyl]aniline
• IUPAC Traditional name: 4-[2-(methylsulfanyl)ethyl]aniline
• Synonyms: 4-[2-(methylsulfanyl)ethyl]aniline

Database IDs

• MDL Number: MFCD12823661
• PubChem SID: 164325201
• PubChem CID: 50989342

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2294285
• LogD (pH = 7.4): 2.3029857
• Log P: 2.30401
• Molar Refractivity: 53.0089 cm^3
• Polarizability: 19.99791 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%