Basic information
- CAS
115978-62-6- Standard SMILES
O=c1oc2ccccc2cc1-c1ccsc1- InChIKey
AYXHEBIDAQCXLK-UHFFFAOYSA-N- Molecular formula
- C13H8O2S
- Average molar mass
- 228.27 g/mol
- Monoisotopic mass
- 228.02450067
Names & identifiers
- Preferred name
- 3-(3-Thienyl)-2H-1-benzopyran-2-one
- IUPAC
- 3-thiophen-3-ylchromen-2-one
Names & synonyms
3-(3-Thienyl)-2H-1-benzopyran-2-one115978-62-6RefChem:274268CHEMBL17617583-(Thiophen-3-yl)coumarin3-thienylcoumarinSCHEMBL21496232DTXSID901293829BDBM503406553-(Thiophen-3-yl)-2H-1-benzopyran-2-one
Database identifiers
- CAS
115978-62-6- PubChem CID
- 14101462
- DTXSID
DTXSID901293829- ChEMBL
CHEMBL1761758
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 54.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 324
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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