[4-(thiomorpholin-4-yl)phenyl]methanamine

• ChemBase ID: 259680
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: N1(c2ccc(cc2)CN)CCSCC1
• Canonical SMILES: NCc1ccc(cc1)N1CCSCC1
• InChI: InChI=1S/C11H16N2S/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-9,12H2
• InChIKey: QTWKZMAZAXHXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiomorpholin-4-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(thiomorpholin-4-yl)phenyl]methanamine
• Synonyms: [4-(thiomorpholin-4-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD11191711
• PubChem SID: 164315590
• PubChem CID: 11715434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4338174
• LogD (pH = 7.4): -0.59534776
• Log P: 1.5682169
• Molar Refractivity: 64.3201 cm^3
• Polarizability: 24.549969 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 52°C
• Hydrophobicity(logP): 1.903

Product Information

• Purity: 95%