5-chloro-2-(thiomorpholin-4-yl)aniline

• ChemBase ID: 266485
• Molecular Formular: C10H13ClN2S
• Molecular Mass: 228.74162
• Monoisotopic Mass: 228.04879711
• SMILES: c1(N2CCSCC2)c(cc(cc1)Cl)N
• Canonical SMILES: Clc1ccc(c(c1)N)N1CCSCC1
• InChI: InChI=1S/C10H13ClN2S/c11-8-1-2-10(9(12)7-8)13-3-5-14-6-4-13/h1-2,7H,3-6,12H2
• InChIKey: MZUQCNJZUIWBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(thiomorpholin-4-yl)aniline
• IUPAC Traditional name: 5-chloro-2-(thiomorpholin-4-yl)aniline
• Synonyms: 5-chloro-2-(thiomorpholin-4-yl)aniline

Database IDs

• MDL Number: MFCD11172049
• PubChem SID: 164322395
• PubChem CID: 28786552

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2149124
• LogD (pH = 7.4): 2.2175336
• Log P: 2.2175672
• Molar Refractivity: 65.3519 cm^3
• Polarizability: 24.161434 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%