3-(thiomorpholine-4-carbonyl)aniline

• ChemBase ID: 265973
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: C(=O)(N1CCSCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C11H14N2OS/c12-10-3-1-2-9(8-10)11(14)13-4-6-15-7-5-13/h1-3,8H,4-7,12H2
• InChIKey: XYBPGFUJUIVYSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiomorpholine-4-carbonyl)aniline
• IUPAC Traditional name: 3-(thiomorpholine-4-carbonyl)aniline
• Synonyms: 3-[(thiomorpholin-4-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD11172038
• PubChem SID: 164321883
• PubChem CID: 28786527

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80111325
• LogD (pH = 7.4): 0.8034413
• Log P: 0.803471
• Molar Refractivity: 64.9903 cm^3
• Polarizability: 23.999006 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.79

Product Information

• Purity: 95%