3-{[(2-methoxyethyl)sulfanyl]methyl}aniline

• ChemBase ID: 276139
• Molecular Formular: C10H15NOS
• Molecular Mass: 197.2972
• Monoisotopic Mass: 197.08743511
• SMILES: c1c(N)cccc1CSCCOC
• Canonical SMILES: COCCSCc1cccc(c1)N
• InChI: InChI=1S/C10H15NOS/c1-12-5-6-13-8-9-3-2-4-10(11)7-9/h2-4,7H,5-6,8,11H2,1H3
• InChIKey: SHIHFYYEXDXVMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxyethyl)sulfanyl]methyl}aniline
• IUPAC Traditional name: 3-{[(2-methoxyethyl)sulfanyl]methyl}aniline
• Synonyms: 3-{[(2-methoxyethyl)sulfanyl]methyl}aniline

Database IDs

• MDL Number: MFCD12172187
• PubChem SID: 164332049
• PubChem CID: 43445996

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6809407
• LogD (pH = 7.4): 1.708327
• Log P: 1.7086878
• Molar Refractivity: 59.5006 cm^3
• Polarizability: 22.590788 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%