Basic information
- CAS
125056-61-3- Standard SMILES
Cc1c(Sc2cccc(Cl)c2)n(COCCO)c(=O)[nH]c1=O- InChIKey
XAZQEUGIDTXFHD-UHFFFAOYSA-N- Molecular formula
- C14H15ClN2O4S
- Average molar mass
- 342.8 g/mol
- Monoisotopic mass
- 342.0441058
Names & identifiers
- Preferred name
- 6-((3-Chlorophenyl)thio)-1-((2-hydroxyethoxy)methyl)thymine
- IUPAC
- 6-(3-chlorophenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione
Names & synonyms
3'-ClHEPT125056-61-36-((3-Chlorophenyl)thio)-1-((2-hydroxyethoxy)methyl)thymineCHEMBL4187266-[(3-Chlorophenyl)thio]-1-[(2-hydroxyethoxy)methyl]thymineSCHEMBL9353768DTXSID20154594BDBM500083366-(3-Chloro-phenylsulfanyl)-1-(2-hydroxy-ethoxymethyl)-5-methyl-1H-pyrimidine-2,4-dione6-(3-chlorophenyl)sulfanyl-1-(2-hydroxyethoxymethyl)-5-methyl-pyrimidine-2,4-dione6-[(3-Chlorophenyl)sulfanyl]-1-[(2-hydroxyethoxy)methyl]-5-methylpyrimidine-2,4(1H,3H)-dione
Database identifiers
- CAS
125056-61-3- PubChem CID
- 453702
- DTXSID
DTXSID20154594- ChEMBL
CHEMBL418726- Nikkaji
- J457.552K
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 472
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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