2-{[(2-methoxyphenyl)methyl]sulfanyl}aniline

• ChemBase ID: 240936
• Molecular Formular: C14H15NOS
• Molecular Mass: 245.34
• Monoisotopic Mass: 245.08743511
• SMILES: S(Cc1c(OC)cccc1)c1c(N)cccc1
• Canonical SMILES: COc1ccccc1CSc1ccccc1N
• InChI: InChI=1S/C14H15NOS/c1-16-13-8-4-2-6-11(13)10-17-14-9-5-3-7-12(14)15/h2-9H,10,15H2,1H3
• InChIKey: QTAQCITZPUJHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methoxyphenyl)methyl]sulfanyl}aniline
• IUPAC Traditional name: 2-{[(2-methoxyphenyl)methyl]sulfanyl}aniline
• Synonyms: 2-{[(2-methoxyphenyl)methyl]sulfanyl}aniline

Database IDs

• MDL Number: MFCD11619585
• PubChem SID: 164296846
• PubChem CID: 43249213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2315347
• LogD (pH = 7.4): 3.2355099
• Log P: 3.235561
• Molar Refractivity: 74.6423 cm^3
• Polarizability: 28.48679 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.961

Product Information

• Purity: 95%