4-[(2-methoxyethyl)sulfanyl]aniline

• ChemBase ID: 274187
• Molecular Formular: C9H13NOS
• Molecular Mass: 183.27062
• Monoisotopic Mass: 183.07178504
• SMILES: c1(SCCOC)ccc(N)cc1
• Canonical SMILES: COCCSc1ccc(cc1)N
• InChI: InChI=1S/C9H13NOS/c1-11-6-7-12-9-4-2-8(10)3-5-9/h2-5H,6-7,10H2,1H3
• InChIKey: MXBPRIALOVTHRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyethyl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(2-methoxyethyl)sulfanyl]aniline
• Synonyms: 4-[(2-methoxyethyl)sulfanyl]aniline

Database IDs

• MDL Number: MFCD11635172
• PubChem SID: 164330097
• PubChem CID: 21538304

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4265281
• LogD (pH = 7.4): 1.4653577
• Log P: 1.4658761
• Molar Refractivity: 54.764 cm^3
• Polarizability: 20.726177 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.197

Product Information

• Purity: 95%