Basic information
- CAS
98136-04-0- Standard SMILES
CC1=C(C(=O)O)CCS1=O- InChIKey
CCYMQXYGGYQWEP-UHFFFAOYSA-N- Molecular formula
- C6H8O3S
- Average molar mass
- 160.19 g/mol
- Monoisotopic mass
- 160.01941529
Names & identifiers
- Preferred name
- 2-Methyl-1-oxo-4,5-dihydro-1H-1lambda~4~-thiophene-3-carboxylic acid
- IUPAC
- 5-methyl-1-oxo-2,3-dihydrothiophene-4-carboxylic acid
- English name
- 3-Thiophenecarboxylicacid,4,5-dihydro-2-methyl-,1-oxide(6CI)
- Molecular formula
- C6H8O3S
- Molecular weight
- 160.19
Names & synonyms
98136-04-0DTXSID208493522-Methyl-1-oxo-4,5-dihydro-1H-1lambda~4~-thiophene-3-carboxylic acid3-Thiophenecarboxylic acid, 4,5-dihydro-2-methyl-, 1-oxide2-methyl-1-oxo-4,5-dihydro-1λ4-thiophene-3-carboxylic acid3-Thiophenecarboxylicacid,4,5-dihydro-2-methyl-,1-oxide(6CI)
Database identifiers
- CAS
98136-04-0- PubChem CID
- 71430751
- DTXSID
DTXSID20849352
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 73.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- Melting point
- 165 °C · 165 °C
- Boiling point
- 395.1 · 395.1±42.0 °C(Predicted)
- Density
- 1.48 · 1.48±0.1 g/cm3(Predicted)
- pka
- 2.76 · 2.76±0.20(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…