2-(thiomorpholin-4-ylmethyl)aniline

• ChemBase ID: 265878
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: c1(CN2CCSCC2)c(N)cccc1
• Canonical SMILES: Nc1ccccc1CN1CCSCC1
• InChI: InChI=1S/C11H16N2S/c12-11-4-2-1-3-10(11)9-13-5-7-14-8-6-13/h1-4H,5-9,12H2
• InChIKey: ZAEZFXZNLSFHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-ylmethyl)aniline
• IUPAC Traditional name: 2-(thiomorpholin-4-ylmethyl)aniline
• Synonyms: 2-(thiomorpholin-4-ylmethyl)aniline

Database IDs

• MDL Number: MFCD11172062
• PubChem SID: 164321788
• PubChem CID: 28786619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2030152
• LogD (pH = 7.4): 0.5711447
• Log P: 1.4468755
• Molar Refractivity: 64.6612 cm^3
• Polarizability: 24.552084 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 1.347

Product Information

• Purity: 95%