4H-1-Benzopyran-2-carboxylic acid, 4-thioxo-, ethyl ester
Basic information
- CAS
38322-77-9- Standard SMILES
CCOC(=O)c1cc(=S)c2ccccc2o1- InChIKey
DXWBCHFGULQNLY-UHFFFAOYSA-N- Molecular formula
- C12H10O3S
- Average molar mass
- 234.27 g/mol
- Monoisotopic mass
- 234.03506535
Names & identifiers
- Preferred name
- 4H-1-Benzopyran-2-carboxylic acid, 4-thioxo-, ethyl ester
- IUPAC
- ethyl 4-sulfanylidenechromene-2-carboxylate
- English name
- ethyl 4-sulfanylidenechromene-2-carboxylate
- Molecular formula
- C12H10O3S
- Molecular weight
- 234.271
Names & synonyms
38322-77-94H-1-Benzopyran-2-carboxylic acid, 4-thioxo-, ethyl esterBRN 0178780Ethyl 4-thioxo-4H-1-benzopyran-2-carboxylateDTXSID101916904-18-00-05567 (Beilstein Handbook Reference)RefChem:297193DTXCID50114181ethyl 4-sulfanylidenechromene-2-carboxylateDB-264998Ethyl 4-sulfanylidene-4H-1-benzopyran-2-carboxylate4-thioxo-4H-chromene-2-carboxylic acid ethyl ester
Database identifiers
- CAS
38322-77-9- PubChem CID
- 217224
- DTXSID
DTXSID10191690
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 335
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Compound notes
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