Propanoic acid, 3-ethoxy-3-thioxo-, ethyl ester
Basic information
- CAS
16516-12-4- Standard SMILES
CCOC(=O)CC(=S)OCC- InChIKey
HQVBBXPKBIHTSO-UHFFFAOYSA-N- Molecular formula
- C7H12O3S
- Average molar mass
- 176.24 g/mol
- Monoisotopic mass
- 176.05071541
Overview
See also: O,O-Diethyl thiomalonate (annotation moved to).
Names & identifiers
- Preferred name
- Propanoic acid, 3-ethoxy-3-thioxo-, ethyl ester
- IUPAC
- ethyl 3-ethoxy-3-sulfanylidenepropanoate
- English name
- O,O-Diethyl thiomalonate
- Molecular formula
- C7H12O3S
- Molecular weight
- 176.23
Names & synonyms
16516-12-4ethyl 3-ethoxy-3-thioxopropanoatePropanoic acid, 3-ethoxy-3-thioxo-, ethyl esterdiethyl thiomalonateethyl 3-ethoxy-3-sulfanylidenepropanoateSCHEMBL9270094DTXSID10409803AKOS024335879InChI=1/C7H12O3S/c1-3-9-6(8)5-7(11)10-4-2/h3-5H2,1-2HO,O-Diethyl thiomalonate
Database identifiers
- CAS
16516-12-4- PubChem CID
- 5205071
- DTXSID
DTXSID10409803
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 67.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 145
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
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Compound notes
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