3-[1-(methylsulfanyl)ethyl]aniline

• ChemBase ID: 272817
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c1(cc(N)ccc1)C(SC)C
• Canonical SMILES: CSC(c1cccc(c1)N)C
• InChI: InChI=1S/C9H13NS/c1-7(11-2)8-4-3-5-9(10)6-8/h3-7H,10H2,1-2H3
• InChIKey: OSTQWAREBXRUSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(methylsulfanyl)ethyl]aniline
• IUPAC Traditional name: 3-[1-(methylsulfanyl)ethyl]aniline
• Synonyms: 3-[1-(methylsulfanyl)ethyl]aniline

Database IDs

• MDL Number: MFCD14608026
• PubChem SID: 164328727
• PubChem CID: 50989333

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2968857
• LogD (pH = 7.4): 2.3277378
• Log P: 2.3281457
• Molar Refractivity: 52.7219 cm^3
• Polarizability: 20.078394 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.972

Product Information

• Purity: 95%