3-[(ethylsulfanyl)methyl]aniline

• ChemBase ID: 279150
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c1c(N)cccc1CSCC
• Canonical SMILES: CCSCc1cccc(c1)N
• InChI: InChI=1S/C9H13NS/c1-2-11-7-8-4-3-5-9(10)6-8/h3-6H,2,7,10H2,1H3
• InChIKey: ZOAHDURNYFWGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(ethylsulfanyl)methyl]aniline
• IUPAC Traditional name: 3-[(ethylsulfanyl)methyl]aniline
• Synonyms: 3-[(ethylsulfanyl)methyl]aniline

Database IDs

• MDL Number: MFCD11136165
• PubChem SID: 164335060
• PubChem CID: 28412937

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2359161
• LogD (pH = 7.4): 2.2679543
• Log P: 2.2683787
• Molar Refractivity: 53.0517 cm^3
• Polarizability: 20.078848 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.192

Product Information

• Purity: 95%