Basic information
- CAS
59316-76-6- Standard SMILES
CC(SC(=O)c1ccccc1)C(=O)NCC(=O)OCc1cccc(COC(=O)CNC(=O)C(C)SC(=O)c2ccccc2)n1- InChIKey
ZMRSCEGEIMGQPR-UHFFFAOYSA-N- Molecular formula
- C31H31N3O8S2
- Average molar mass
- 637.7 g/mol
- Monoisotopic mass
- 637.1552573
Overview
reduces phalloidin-induced death rate
Names & identifiers
- Preferred name
- Dibenzothioline
- IUPAC
- [6-[[2-(2-benzoylsulfanylpropanoylamino)acetyl]oxymethyl]-2-pyridinyl]methyl 2-(2-benzoylsulfanylpropanoylamino)acetate
- English name
- Dibenzothioline
- Molecular formula
- C31H31N3O8S2
- Molecular weight
- 637.72
Names & synonyms
Dibenzothioline59316-76-62,6-(Dihydroxymethylpyridine)-bis(S-benzoylthio)propionylglycineGlycine, N-(2-(benzoylthio)-1-oxopropyl)-, 2,6-pyridinediylbis(methylene) esterRefChem:132855Glycine, N-[2-(benzoylthio)-1-oxopropyl]-, 2,6-pyridinediylbis(methylene) ester (9CI)[6-[[2-(2-benzoylsulfanylpropanoylamino)acetyl]oxymethyl]pyridin-2-yl]methyl 2-(2-benzoylsulfanylpropanoylamino)acetate
Database identifiers
- CAS
59316-76-6- PubChem CID
- 3085155
- Nikkaji
- J2.425.340F
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 208 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 18
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 924
Physicochemical properties
- Boiling point
- 791.3 · 791.3±60.0 °C(Predicted)
- Density
- 1.329 · 1.329±0.06 g/cm3(Predicted)
- pka
- 12.33 · 12.33±0.46(Predicted)
Chemistry & industry
Suppliers1 total
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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