Basic information
- CAS
20076-79-3- Standard SMILES
CCOC(=O)c1c(C)sc(O)c(Cc2ccccc2)c1=O- InChIKey
UUANKZSEHQRNGR-UHFFFAOYSA-N- Molecular formula
- C16H16O4S
- Average molar mass
- 304.4 g/mol
- Monoisotopic mass
- 304.07693016
Names & identifiers
- Preferred name
- Ethyl 5-benzyl-6-hydroxy-2-methyl-4-oxo-4H-thiopyran-3-carboxylate
- IUPAC
- ethyl 5-benzyl-6-hydroxy-2-methyl-4-oxothiopyran-3-carboxylate
Names & synonyms
ethyl 5-benzyl-6-hydroxy-2-methyl-4-oxo-4h-thiopyran-3-carboxylateDTXSID70942100RefChem:1084974DTXCID10137051620076-79-3SV 13-Benzyl-4-hydroxy-6-methyl-2-oxo-2H-thiopyran-5-carboxylic acid ethyl ester3-Benzyl-4-hydroxy-5-carbaethoxy-6-methyl-thia-alpha-pyron [German]2H-Thiopyran-5-carboxylic acid, 3-benzyl-4-hydroxy-6-methyl-2-oxo-, ethyl ester3-Benzyl-4-hydroxy-5-carbaethoxy-6-methyl-thia-alpha-pyron
Database identifiers
- CAS
20076-79-3- PubChem CID
- 209652
- DTXSID
DTXSID70942100
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 498
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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