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

• ChemBase ID: 266698
• Molecular Formular: C12H18N2S
• Molecular Mass: 222.34972
• Monoisotopic Mass: 222.11906959
• SMILES: N1(Cc2cc(c(cc2)N)C)CCSCC1
• Canonical SMILES: Nc1ccc(cc1C)CN1CCSCC1
• InChI: InChI=1S/C12H18N2S/c1-10-8-11(2-3-12(10)13)9-14-4-6-15-7-5-14/h2-3,8H,4-7,9,13H2,1H3
• InChIKey: KXVZIXBZVPWLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172341
• PubChem SID: 164322608
• PubChem CID: 28787590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.83378315
• LogD (pH = 7.4): 0.93465763
• Log P: 1.9602968
• Molar Refractivity: 69.7024 cm^3
• Polarizability: 26.318012 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.846

Product Information

• Purity: 95%