Basic information
- CAS
41643-23-6- Standard SMILES
CCCCCCCCCCCCCCCCSC(=Nc1cccnc1)SCc1ccc(Cl)cc1- InChIKey
SMBQOMVLVRHGEJ-UHFFFAOYSA-N- Molecular formula
- C29H43ClN2S2
- Average molar mass
- 519.3 g/mol
- Monoisotopic mass
- 518.2556194
Names & identifiers
- Preferred name
- (4-Chlorophenyl)methyl hexadecyl 3-pyridinylcarbonimidodithioate
- IUPAC
- 1-[(4-chlorophenyl)methylsulfanyl]-1-hexadecylsulfanyl-N-pyridin-3-ylmethanimine
- English name
- (4-Chlorophenyl)methyl hexadecyl-3-pyridinylcarbonimidodithioate
- Molecular formula
- C29H43ClN2S2
- Molecular weight
- 519.25
Names & synonyms
(4-Chlorophenyl)methyl hexadecyl 3-pyridinylcarbonimidodithioate41643-23-6Carbonimidodithioic acid, 3-pyridinyl-, (4-chlorophenyl)methyl hexadecyl ester(4-Chlorophenyl)methyl hexadecyl-3-pyridinylcarbonimidodithioate
Database identifiers
- CAS
41643-23-6- PubChem CID
- 3038596
Properties
Computed structural properties
- XLogP
- 12.5
- Topological polar surface area
- 75.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 20
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 495
Physicochemical properties
- Boiling point
- 618.386 · 618.386±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.062 · 1.062±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.311 · 4.311±0.12(predicted)
- CAS DataBase Reference
- 41643 · 41643-23-6
Chemistry & industry
Applications
UsesAgricultural chemical.
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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