Ethanethioic acid, S-(2-(2-((2-methoxyphenoxy)methyl)-1-pyrrolidinyl)-2-oxoethyl) ester, (R)-
Basic information
- CAS
161364-89-2- Standard SMILES
COc1ccccc1OC[C@H]1CCCN1C(=O)CSC(C)=O- InChIKey
ARYIGUABCXSPSO-CYBMUJFWSA-N- Molecular formula
- C16H21NO4S
- Average molar mass
- 323.4 g/mol
- Monoisotopic mass
- 323.11912932
Names & identifiers
- Preferred name
- Ethanethioic acid, S-(2-(2-((2-methoxyphenoxy)methyl)-1-pyrrolidinyl)-2-oxoethyl) ester, (R)-
- IUPAC
- S-[2-[(2R)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]-2-oxoethyl] ethanethioate
- English name
- 2-acetylsulfanyl-1-[(2R)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]e thanone
- Molecular formula
- C16H21NO4S
- Molecular weight
- 323.41
Names & synonyms
161364-89-2Ethanethioic acid, S-(2-(2-((2-methoxyphenoxy)methyl)-1-pyrrolidinyl)-2-oxoethyl) ester, (R)-DTXSID00167127RefChem:340233DTXCID8089618S-[2-[(2R)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]-2-oxoethyl] ethanethioateS-(2-{(2R)-2-[(2-Methoxyphenoxy)methyl]pyrrolidin-1-yl}-2-oxoethyl) ethanethioate2-acetylsulfanyl-1-[(2R)-2-[(2-methoxyphenoxy)methyl]pyrrolidin-1-yl]e thanoneEthanethioic acid, S-[2-[2-[(2-methoxyphenoxy)methyl]-1-pyrrolidinyl]-2-oxoethyl] ester, (R)- (9CI)
Database identifiers
- CAS
161364-89-2- PubChem CID
- 3074772
- DTXSID
DTXSID00167127
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 390
Physicochemical properties
- Boiling point
- 470.867 · 470.867±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.204 · 1.204±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -1.752 · -1.752±0.40(predicted)
- Comptox DTXSID
- 167127 · DTXSID00167127
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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