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

C14H12BrCl3N2S — CID 59834548

IUPAC6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Sc2c(Cl)cc(CBr)cc2Cl)nnc1Cl
InChIInChI=1S/C14H12BrCl3N2S/c1-7(2)9-5-12(19-20-14(9)18)21-13-10(16)3-8(6-15)4-11(13)17/h3-5,7H,6H2,1-2H3
InChIKeyWMYROJDGQRVVSI-UHFFFAOYSA-N
MW426.59 g/mol
LogP6.61
Rot. Bonds4

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

6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine (PubChem CID 59834548) has the molecular formula C14H12BrCl3N2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine.

Molecular Properties

Compound Name6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine
PubChem CID59834548
Molecular FormulaC14H12BrCl3N2S
Molecular Weight426.59 g/mol
Exact Mass423.90
IUPAC Name6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine
SMILESCC(C)c1cc(Sc2c(Cl)cc(CBr)cc2Cl)nnc1Cl
InChIInChI=1S/C14H12BrCl3N2S/c1-7(2)9-5-12(19-20-14(9)18)21-13-10(16)3-8(6-15)4-11(13)17/h3-5,7H,6H2,1-2H3
InChIKeyWMYROJDGQRVVSI-UHFFFAOYSA-N
XLogP6.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 56.61
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-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine?
The IUPAC name of 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine (CID 59834548) is 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine.
What is the SMILES notation for 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine?
The canonical SMILES for 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine is CC(C)c1cc(Sc2c(Cl)cc(CBr)cc2Cl)nnc1Cl.
What is the InChIKey of 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine?
The InChIKey is WMYROJDGQRVVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl3N2S/c1-7(2)9-5-12(19-20-14(9)18)21-13-10(16)3-8(6-15)4-11(13)17/h3-5,7H,6H2,1-2H3.
What are the key properties of 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine?
6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine has a molecular weight of 426.59 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine is sourced from PubChem (CID 59834548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).