4-(2-chloroethyl)thiomorpholine hydrochloride

• ChemBase ID: 236413
• Molecular Formular: C6H13Cl2NS
• Molecular Mass: 202.14512
• Monoisotopic Mass: 201.01457578
• SMILES: N1(CCCl)CCSCC1.Cl
• Canonical SMILES: ClCCN1CCSCC1.Cl
• InChI: InChI=1S/C6H12ClNS.ClH/c7-1-2-8-3-5-9-6-4-8;/h1-6H2;1H
• InChIKey: HVYUHTBJKBUBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)thiomorpholine hydrochloride
• IUPAC Traditional name: 4-(2-chloroethyl)thiomorpholine hydrochloride
• Synonyms: 4-(2-chloroethyl)thiomorpholine hydrochloride

Database IDs

• MDL Number: MFCD22196582
• PubChem SID: 164292323
• PubChem CID: 20201531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.62991595
• LogD (pH = 7.4): 0.93956816
• Log P: 1.215818
• Molar Refractivity: 44.6915 cm^3
• Polarizability: 17.462479 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%