methyl (2S,5S)-5-methyl-2,5-dihydro-1,3-thiazole-2-carboxylate
Completing data — refresh the page later to see the latest
Basic information
- CAS
496878-18-3- Standard SMILES
COC(=O)[C@H]1N=C[C@H](C)S1- InChIKey
WCPBOAADQZAHIW-WHFBIAKZSA-N- Molecular formula
- C6H9NO2S
- Average molar mass
- 159.21 g/mol
- Monoisotopic mass
- 159.0353997
Names & identifiers
- Preferred name
- methyl (2S,5S)-5-methyl-2,5-dihydro-1,3-thiazole-2-carboxylate
- IUPAC
- methyl (2S,5S)-5-methyl-2,5-dihydro-1,3-thiazole-2-carboxylate
- English name
- 2-Thiazolecarboxylicacid,2,5-dihydro-5-methyl-,methylester,(2R,5R)-rel-(9CI)
- Molecular formula
- C6H9NO2S
- Molecular weight
- 159.21
Names & synonyms
2-Thiazolecarboxylic acid, 2,5-dihydro-5-methyl-, methyl ester, (2R,5R)-rel-2-Thiazolecarboxylicacid,2,5-dihydro-5-methyl-,methylester,(2R,5R)-rel-(9CI)
Database identifiers
- CAS
496878-18-3- PubChem CID
- 131854293
Properties
Computed structural propertiesFilling in
- XLogP
- 0.7
- Topological polar surface area
- 64 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Boiling point
- 264.555 · 264.555±40.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.308 · 1.308±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.236 · 4.236±0.60(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…