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Basic information
- Standard SMILES
Oc1nc(-c2cccc(Cl)c2)nc2c1SCCC2- InChIKey
AUIBKZRRSZFNEJ-UHFFFAOYSA-N- Molecular formula
- C13H11ClN2OS
- Average molar mass
- 278.76 g/mol
- Monoisotopic mass
- 278.0280618
Names & identifiers
- IUPAC
- 2-(3-chlorophenyl)-1,6,7,8-tetrahydrothiopyrano[3,2-d]pyrimidin-4-one
Database identifiers
- PubChem CID
- 90110699
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 433
Related reactions
3 records
Compound notes
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