Basic information
- CAS
330551-84-3- Standard SMILES
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC1COc2ccccc2O1- InChIKey
PEYVOJFCBCGDDW-UHFFFAOYSA-N- Molecular formula
- C27H20N2O2S
- Average molar mass
- 436.5 g/mol
- Monoisotopic mass
- 436.12454906
Names & identifiers
- Preferred name
- 2-(2,3-Dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
- IUPAC
- 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile
- English name
- 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfanyl]-4,6-diphenylnicotinonitrile
- Molecular formula
- C27H20N2O2S
- Molecular weight
- 436.52
Names & synonyms
330551-84-32-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)-4,6-diphenylpyridine-3-carbonitrile2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfanyl]-4,6-diphenylnicotinonitrileOprea1_475812Oprea1_546228STL169274AKOS001596652AK-968/13025050SR-01000426815SR-01000426815-12-(((2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)thio)-4,6-diphenylnicotinonitrile2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)sulfanyl]-4,6-diphenylpyridine-3-carbonitrile
Show more names
3-Pyridinecarbonitrile, 2-[[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]thio]-4,6-diphenyl-
Database identifiers
- CAS
330551-84-3- PubChem CID
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 80.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 639
Physicochemical properties
- Boiling point
- 628 · 628.0±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- -1.4 · -1.40±0.37(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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