3-chloro-4-(thiomorpholin-4-yl)aniline

• ChemBase ID: 266410
• Molecular Formular: C10H13ClN2S
• Molecular Mass: 228.74162
• Monoisotopic Mass: 228.04879711
• SMILES: c1(N2CCSCC2)c(cc(cc1)N)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)N1CCSCC1
• InChI: InChI=1S/C10H13ClN2S/c11-9-7-8(12)1-2-10(9)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
• InChIKey: KPESAFMKFLZNBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(thiomorpholin-4-yl)aniline
• IUPAC Traditional name: 3-chloro-4-(thiomorpholin-4-yl)aniline
• Synonyms: 3-chloro-4-(thiomorpholin-4-yl)aniline

Database IDs

• MDL Number: MFCD11172047
• PubChem SID: 164322320
• PubChem CID: 28786547

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0741599
• LogD (pH = 7.4): 2.2154286
• Log P: 2.2175672
• Molar Refractivity: 65.3519 cm^3
• Polarizability: 24.175734 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%