1-(2-Thienyl)-1,2-propanedione
Basic information
- CAS
13678-69-8- Standard SMILES
CC(=O)C(=O)c1cccs1- InChIKey
FDYDDUUWFJQMQC-UHFFFAOYSA-N- Molecular formula
- C7H6O2S
- Average molar mass
- 154.19 g/mol
- Monoisotopic mass
- 154.0088506
Overview
1-(2-Thienyl)-1,2-propanedione is an aromatic ketone.
Names & identifiers
- Preferred name
- 1-(2-Thienyl)-1,2-propanedione
- IUPAC
- 1-thiophen-2-ylpropane-1,2-dione
- English name
- 1-(2-thienyl)propane-1,2-dione
- Molecular formula
- C7H6O2S
- Molecular weight
- 154.19
Names & synonyms
1-(2-Thienyl)propane-1,2-dione13678-69-81-(thiophen-2-yl)propane-1,2-dione1-(2-Thienyl)-1,2-propanedioneB8YYK9V3W2DTXSID80159929RefChem:1054054DTXCID2082420237-174-41-thiophen-2-ylpropane-1,2-dione1,2-Propanedione, 1-(2-thienyl)-EINECS 237-174-4
Show more names
2-PyruvoylthiopheneSCHEMBL2610951CHEBI:1724161-(3'-Thienyl)-propan-1,2-dionAKOS017514580SB23041CS-0058041NS00024439
Database identifiers
- CAS
13678-69-8- PubChem CID
- 83652
- DTXSID
DTXSID80159929- ChEBI
CHEBI:172416- UNII
- B8YYK9V3W2
- EC Number
- 237-174-4
- Nikkaji
- J277.985D
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 62.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 165
Physicochemical properties
- Melting point
- 46 · 46-47 °C
- Boiling point
- 101 · 101-105 °C(Press: 12 Torr)
- Density
- 1.242 · 1.242±0.06 g/cm3(Predicted)
- Odor
- 0.1 % · at 0.10 % in propylene glycol. praline woody
- Odor Type
- woody
- LogP
- 0.965 · 0.965 (est)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Additional notes
DefinitionChEBI: 1-(2-Thienyl)-1,2-propanedione is an aromatic ketone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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