N-(4-methyl-5-oxodithiolo(3,4-d)pyrrol-6-yl)hexanamide
Basic information
- CAS
92680-92-7- Standard SMILES
CCCCCC(=O)Nc1c2sscc-2n(C)c1=O- InChIKey
ZXLPBBAXZZCKNU-UHFFFAOYSA-N- Molecular formula
- C12H16N2O2S2
- Average molar mass
- 284.4 g/mol
- Monoisotopic mass
- 284.0653201
Names & identifiers
- Preferred name
- N-(4-methyl-5-oxodithiolo(3,4-d)pyrrol-6-yl)hexanamide
- IUPAC
- N-(4-methyl-5-oxodithiolo[4,3-b]pyrrol-6-yl)hexanamide
- English name
- N-(4,5-Dihydro-4-methyl-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl)hexanamide
- Molecular formula
- C12H16N2O2S2
- Molecular weight
- 284.4
Names & synonyms
92680-92-7N-(4-methyl-5-oxodithiolo(3,4-d)pyrrol-6-yl)hexanamidexenorhabdin IVDTXSID80239098N-(4-Methyl-5-oxo-4,5-dihydro[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamide~{N}-(4-methyl-5-oxidanylidene-[1,2]dithiolo[4,3-b]pyrrol-6-yl)hexanamideYRDHexanonylpyrrothine6-(hexanamido)-4-methyl-4,5-dihydro-1.2dithiolo[4,3-b]pyrrol-5-oneN-(4,5-Dihydro-4-methyl-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl)hexanamideHexanamide, N-(4,5-dihydro-4-methyl-5-oxo-1,2-dithiolo[4,3-b]pyrrol-6-yl)-
Database identifiers
- CAS
92680-92-7- PubChem CID
- 185191
- DTXSID
DTXSID80239098- Nikkaji
- J168.876F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 443
Physicochemical properties
- Boiling point
- 493.8 · 493.8±45.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- 10.79 · 10.79±0.20(Predicted)
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Compound notes
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