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

• ChemBase ID: 266332
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: N1(c2cc(c(cc2)N)C)CCSCC1
• Canonical SMILES: Nc1ccc(cc1C)N1CCSCC1
• InChI: InChI=1S/C11H16N2S/c1-9-8-10(2-3-11(9)12)13-4-6-14-7-5-13/h2-3,8H,4-7,12H2,1H3
• InChIKey: XEJNWQFAOCDDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12169152
• PubChem SID: 164322242
• PubChem CID: 43436182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5368588
• LogD (pH = 7.4): 2.1112955
• Log P: 2.1269438
• Molar Refractivity: 65.5883 cm^3
• Polarizability: 24.078238 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.653

Product Information

• Purity: 95%