4-(thiomorpholin-4-yl)aniline

• ChemBase ID: 278960
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: N1(c2ccc(N)cc2)CCSCC1
• Canonical SMILES: Nc1ccc(cc1)N1CCSCC1
• InChI: InChI=1S/C10H14N2S/c11-9-1-3-10(4-2-9)12-5-7-13-8-6-12/h1-4H,5-8,11H2
• InChIKey: RQXQMUUSQGCLPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiomorpholin-4-yl)aniline
• IUPAC Traditional name: 4-(thiomorpholin-4-yl)aniline
• Synonyms: 4-(thiomorpholin-4-yl)aniline; 4-(thiomorpholin-4-yl)phenylamine

Database IDs

• CAS Number: 22589-35-1
• MDL Number: MFCD01625958
• PubChem SID: 164334870
• PubChem CID: 10774206

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98729396
• LogD (pH = 7.4): 1.5960044
• Log P: 1.6135225
• Molar Refractivity: 60.5471 cm^3
• Polarizability: 22.312267 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%; 98%