1-Acetyl-3,6-bis(methylsulfanyl)-1,2,3,6-tetrahydro-2-pyridinyl acetate
Basic information
- CAS
18833-88-0- Standard SMILES
CSC1C=CC(SC)N(C(C)=O)C1OC(C)=O- InChIKey
XAZHRGHFTLBESJ-UHFFFAOYSA-N- Molecular formula
- C11H17NO3S2
- Average molar mass
- 275.4 g/mol
- Monoisotopic mass
- 275.06498575
Names & identifiers
- Preferred name
- 1-Acetyl-3,6-bis(methylsulfanyl)-1,2,3,6-tetrahydro-2-pyridinyl acetate
- IUPAC
- [1-acetyl-3,6-bis(methylsulfanyl)-3,6-dihydro-2H-pyridin-2-yl] acetate
- English name
- 1-Acetyl-1,2,3,6-tetrahydro-3,6-bis(methylthio)-2-pyridinol acetate
- Molecular formula
- C11H17NO3S2
- Molecular weight
- 275.39
Names & synonyms
18833-88-0[1-acetyl-3,6-bis(methylsulfanyl)-3,6-dihydro-2H-pyridin-2-yl] acetate1-Acetyl-3,6-bis(methylsulfanyl)-1,2,3,6-tetrahydro-2-pyridinyl acetateXAZHRGHFTLBESJ-UHFFFAOYSA-NDTXSID6013471142-Pyridinol, 1-acetyl-1,2,3,6-tetrahydro-3,6-bis(methylthio)-, acetate (ester)1-Acetyl-3,6-bis(methylsulfanyl)-1,2,3,6-tetrahydro-2-pyridinyl acetate #2-ACETOXY-1-ACETYL-3,6-DI-(METHYLMERCAPTO)-1,2,3,6-TETRAHYDRO-PYRIDINE2-Acetoxy-1-acetyl-3,6-di(methylthio)-1,2,3,6-tetrahydropyridine1-Acetyl-1,2,3,6-tetrahydro-3,6-bis(methylthio)-2-pyridinol acetateEthanone, 1-[2-(acetyloxy)-3,6-dihydro-3,6-bis(methylthio)-1(2H)-pyridinyl]-
Database identifiers
- CAS
18833-88-0- PubChem CID
- 580929
- DTXSID
DTXSID601347114- Nikkaji
- J47.319G
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 97.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Boiling point
- 430.6 · 430.6±45.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- pka
- -5.94 · -5.94±0.70(Predicted)
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Related reactions
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Compound notes
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