4-(3-Chlorobenzyl)thiomorpholine
Basic information
- CAS
414877-54-6- Standard SMILES
Clc1cccc(CN2CCSCC2)c1- InChIKey
ZCTCUBBVDCJFKH-UHFFFAOYSA-N- Molecular formula
- C11H14ClNS
- Average molar mass
- 227.75 g/mol
- Monoisotopic mass
- 227.0535483
Names & identifiers
- Preferred name
- 4-(3-Chlorobenzyl)thiomorpholine
- IUPAC
- 4-[(3-chlorophenyl)methyl]thiomorpholine
Names & synonyms
4-(3-chlorobenzyl)thiomorpholine414877-54-64-[(3-chlorophenyl)methyl]thiomorpholineMFCD00976337MLS001008456CHEMBL1609736SCHEMBL27812857DTXSID001323867HMS2826E03SMR000495967AB00077396-01F398899
Database identifiers
- CAS
414877-54-6- PubChem CID
- 792437
- DTXSID
DTXSID001323867- ChEMBL
CHEMBL1609736
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 28.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 171
Experimental & physicochemical properties
Solubility3.8 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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