2-methyl-3-(thiomorpholin-4-ylmethyl)aniline

• ChemBase ID: 265937
• Molecular Formular: C12H18N2S
• Molecular Mass: 222.34972
• Monoisotopic Mass: 222.11906959
• SMILES: c1(c(c(N)ccc1)C)CN1CCSCC1
• Canonical SMILES: Cc1c(cccc1N)CN1CCSCC1
• InChI: InChI=1S/C12H18N2S/c1-10-11(3-2-4-12(10)13)9-14-5-7-15-8-6-14/h2-4H,5-9,13H2,1H3
• InChIKey: PVNZJSSCDHVCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline
• IUPAC Traditional name: 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline
• Synonyms: 2-methyl-3-(thiomorpholin-4-ylmethyl)aniline

Database IDs

• MDL Number: MFCD12186437
• PubChem SID: 164321847
• PubChem CID: 43509156

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0174736
• LogD (pH = 7.4): 0.7090449
• Log P: 1.9602968
• Molar Refractivity: 69.7024 cm^3
• Polarizability: 26.318262 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%