4-[2-(thiomorpholin-4-yl)ethyl]aniline

• ChemBase ID: 265978
• Molecular Formular: C12H18N2S
• Molecular Mass: 222.34972
• Monoisotopic Mass: 222.11906959
• SMILES: N1(CCc2ccc(N)cc2)CCSCC1
• Canonical SMILES: Nc1ccc(cc1)CCN1CCSCC1
• InChI: InChI=1S/C12H18N2S/c13-12-3-1-11(2-4-12)5-6-14-7-9-15-10-8-14/h1-4H,5-10,13H2
• InChIKey: QLEWSVVVLAMGRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(thiomorpholin-4-yl)ethyl]aniline
• IUPAC Traditional name: 4-[2-(thiomorpholin-4-yl)ethyl]aniline
• Synonyms: 4-[2-(thiomorpholin-4-yl)ethyl]aniline

Database IDs

• MDL Number: MFCD11172340
• PubChem SID: 164321888
• PubChem CID: 28787588

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2860931
• LogD (pH = 7.4): 0.45487204
• Log P: 1.7355366
• Molar Refractivity: 69.4162 cm^3
• Polarizability: 26.320263 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.772

Product Information

• Purity: 95%