Basic information
- CAS
86239-20-5- Standard SMILES
CCC1=C/C(=C\c2ccc3c(c2)OCO3)C(=O)S1- InChIKey
BUOREIVKKAYCJA-BJMVGYQFSA-N- Molecular formula
- C14H12O3S
- Average molar mass
- 260.31 g/mol
- Monoisotopic mass
- 260.05071541
Names & identifiers
- Preferred name
- (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-ethylthiophen-2-one
- IUPAC
- (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-ethylthiophen-2-one
Names & synonyms
NSC243394MLS000087677SMR00002389886239-20-5(3E)-3-(1,3-benzodioxol-5-ylmethylene)-5-ethylthiophen-2(3H)-one(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-ethylthiophen-2-oneCHEMBL1523660BDBM40368cid_5476555DTXSID00420360HMS1475M06AKOS001600815
Show more names
CCG-104656NSC-243394IDI1_019940(3E)-5-ethyl-3-piperonylidene-thiophen-2-one(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-ethyl-2-thiophenone(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-ethyl-thiophen-2-one(3E)-3-[(2H-1,3-Benzodioxol-5-yl)methylidene]-5-ethylthiophen-2(3H)-one
Database identifiers
- CAS
86239-20-5- PubChem CID
- 5476555
- DTXSID
DTXSID00420360- ChEMBL
CHEMBL1523660
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 60.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 413
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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