Methyl 4-((dimethylamino)thioxomethoxy)salicylate
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Basic information
- CAS
94108-13-1- Standard SMILES
COC(=O)c1ccc(OC(=S)N(C)C)cc1O- InChIKey
HUUAMQCGSPKFSI-UHFFFAOYSA-N- Molecular formula
- C11H13NO4S
- Average molar mass
- 255.29 g/mol
- Monoisotopic mass
- 255.05652907
Names & identifiers
- Preferred name
- Methyl 4-((dimethylamino)thioxomethoxy)salicylate
- IUPAC
- methyl 4-(dimethylcarbamothioyloxy)-2-hydroxybenzoate
- English name
- methyl 4-[(dimethylamino)thioxomethoxy]salicylate
- Molecular formula
- C11H13NO4S
- Molecular weight
- 255.29
Names & synonyms
94108-13-1Methyl 4-((dimethylamino)thioxomethoxy)salicylateEINECS 302-351-848HX5D6MVVDTXSID00240565HUUAMQCGSPKFSI-UHFFFAOYSA-NMETHYL 4-[(DIMETHYLCARBAMOTHIOYL)OXY]-2-HYDROXYBENZOATENS00040046Methyl 4-[(dimethylamino)thioxomethoxy]-2-hydroxybenzoateBenzoic acid, 4-[(dimethylamino)thioxomethoxy]-2-hydroxy-, methyl estermethyl 4-[(dimethylamino)thioxomethoxy]salicylate4-[(Dimethylamino)thioxomethoxy]-2-hydroxybenzoic acid methyl ester
Database identifiers
- CAS
94108-13-1- PubChem CID
- 3023552
- DTXSID
DTXSID00240565- UNII
- 48HX5D6MVV
- EC Number
- 302-351-8
- Nikkaji
- J318.711J
Properties
Computed structural propertiesFilling in
- XLogP
- 2.2
- Topological polar surface area
- 91.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 295
Physicochemical properties
- Boiling point
- 348.6 · 348.6±52.0 °C(Predicted)
- Density
- 1.309 · 1.309±0.06 g/cm3(Predicted)
- pka
- 8.85 · 8.85±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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