Basic information
- CAS
85196-27-6- Standard SMILES
COC(=O)C1=CCC(C(=O)[O-])S1- InChIKey
MPJJSAHQEDXOIJ-UHFFFAOYSA-M- Molecular formula
- C7H7O4S-
- Average molar mass
- 187.2 g/mol
- Monoisotopic mass
- 187.00650487
Names & identifiers
- Preferred name
- 5-(Methoxycarbonyl)-2,3-dihydrothiophene-2-carboxylate
- IUPAC
- 5-methoxycarbonyl-2,3-dihydrothiophene-2-carboxylate
Names & synonyms
85196-27-65-(Methoxycarbonyl)-2,3-dihydrothiophene-2-carboxylateDTXSID70833807
Database identifiers
- CAS
85196-27-6- PubChem CID
- 71414331
- DTXSID
DTXSID70833807
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- -1
- Complexity
- 240
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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