3-(thiomorpholin-4-ylmethyl)aniline

• ChemBase ID: 265951
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: N1(Cc2cc(N)ccc2)CCSCC1
• Canonical SMILES: Nc1cccc(c1)CN1CCSCC1
• InChI: InChI=1S/C11H16N2S/c12-11-3-1-2-10(8-11)9-13-4-6-14-7-5-13/h1-3,8H,4-7,9,12H2
• InChIKey: TUTPFTCILWEGMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiomorpholin-4-ylmethyl)aniline
• IUPAC Traditional name: 3-(thiomorpholin-4-ylmethyl)aniline
• Synonyms: 3-(thiomorpholin-4-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11172064
• PubChem SID: 164321861
• PubChem CID: 28786626

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3755196
• LogD (pH = 7.4): 0.38836345
• Log P: 1.4468755
• Molar Refractivity: 64.6612 cm^3
• Polarizability: 24.551834 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.397

Product Information

• Purity: 95%