Heptyl (4-(1-methylethyl)phenyl)methyl 3-pyridinylcarbonimidodithioate
Basic information
- CAS
51308-74-8- Standard SMILES
CCCCCCCSC(=Nc1cccnc1)SCc1ccc(C(C)C)cc1- InChIKey
RHUROUFPNYQFHS-UHFFFAOYSA-N- Molecular formula
- C23H32N2S2
- Average molar mass
- 400.6 g/mol
- Monoisotopic mass
- 400.20069138
Names & identifiers
- Preferred name
- Heptyl (4-(1-methylethyl)phenyl)methyl 3-pyridinylcarbonimidodithioate
- IUPAC
- 1-heptylsulfanyl-1-[(4-propan-2-ylphenyl)methylsulfanyl]-N-pyridin-3-ylmethanimine
- English name
- Heptyl (4-(1-methylethyl)phenyl)methyl-3-pyridinylcarbonimidodithioate
- Molecular formula
- C23H32N2S2
- Molecular weight
- 400.65
Names & synonyms
Heptyl (4-(1-methylethyl)phenyl)methyl 3-pyridinylcarbonimidodithioate51308-74-8Carbonimidodithioic acid, 3-pyridinyl-, heptyl (4-(1-methylethyl)phenyl)methyl esterHeptyl (4-(1-methylethyl)phenyl)methyl-3-pyridinylcarbonimidodithioateCarbonimidodithioic acid, 3-pyridinyl-, heptyl [4-(1-methylethyl)phenyl]methyl ester (9CI)
Database identifiers
- CAS
51308-74-8- PubChem CID
- 180503
Properties
Computed structural properties
- XLogP
- 8.1
- Topological polar surface area
- 75.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 12
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 403
Physicochemical properties
- Boiling point
- 530.17 · 530.170±52.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.05 · 1.050±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.339 · 4.339±0.12(predicted)
- CAS DataBase Reference
- 51308 · 51308-74-8
- HS Code
- 2933399090 · 2933399090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933399090
Chemistry & industry
Applications
UsesAgricultural chemical.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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