6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine

C15H14BrCl3N2S — CID 59834541

IUPAC6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Sc2c(Cl)cc(CCBr)cc2Cl)nnc1Cl
InChIInChI=1S/C15H14BrCl3N2S/c1-8(2)10-7-13(20-21-15(10)19)22-14-11(17)5-9(3-4-16)6-12(14)18/h5-8H,3-4H2,1-2H3
InChIKeyMLVRECRMWNFIBD-UHFFFAOYSA-N
MW440.62 g/mol
LogP6.65
Rot. Bonds5

About 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine

6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine (PubChem CID 59834541) has the molecular formula C15H14BrCl3N2S and a molecular weight of 440.62 g/mol. Its IUPAC name is 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine.

Molecular Properties

Compound Name6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine
PubChem CID59834541
Molecular FormulaC15H14BrCl3N2S
Molecular Weight440.62 g/mol
Exact Mass437.91
IUPAC Name6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Sc2c(Cl)cc(CCBr)cc2Cl)nnc1Cl
InChIInChI=1S/C15H14BrCl3N2S/c1-8(2)10-7-13(20-21-15(10)19)22-14-11(17)5-9(3-4-16)6-12(14)18/h5-8H,3-4H2,1-2H3
InChIKeyMLVRECRMWNFIBD-UHFFFAOYSA-N
XLogP6.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine?
The IUPAC name of 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine (CID 59834541) is 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine.
What is the SMILES notation for 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine?
The canonical SMILES for 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine is CC(C)c1cc(Sc2c(Cl)cc(CCBr)cc2Cl)nnc1Cl.
What is the InChIKey of 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine?
The InChIKey is MLVRECRMWNFIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrCl3N2S/c1-8(2)10-7-13(20-21-15(10)19)22-14-11(17)5-9(3-4-16)6-12(14)18/h5-8H,3-4H2,1-2H3.
What are the key properties of 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine?
6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine has a molecular weight of 440.62 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine is sourced from PubChem (CID 59834541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).