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

C16H18BrCl3N2S — CID 143395660

IUPAC6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane
SMILESCC.CC(C)c1cc(Sc2c(Cl)cc(CBr)cc2Cl)nnc1Cl
InChIInChI=1S/C14H12BrCl3N2S.C2H6/c1-7(2)9-5-12(19-20-14(9)18)21-13-10(16)3-8(6-15)4-11(13)17;1-2/h3-5,7H,6H2,1-2H3;1-2H3
InChIKeyRRFBYNUSDQTRGS-UHFFFAOYSA-N
MW456.66 g/mol
LogP7.63
Rot. Bonds4

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

6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane (PubChem CID 143395660) has the molecular formula C16H18BrCl3N2S and a molecular weight of 456.66 g/mol. Its IUPAC name is 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane.

Molecular Properties

Compound Name6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane
PubChem CID143395660
Molecular FormulaC16H18BrCl3N2S
Molecular Weight456.66 g/mol
Exact Mass453.94
IUPAC Name6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane
SMILESCC.CC(C)c1cc(Sc2c(Cl)cc(CBr)cc2Cl)nnc1Cl
InChIInChI=1S/C14H12BrCl3N2S.C2H6/c1-7(2)9-5-12(19-20-14(9)18)21-13-10(16)3-8(6-15)4-11(13)17;1-2/h3-5,7H,6H2,1-2H3;1-2H3
InChIKeyRRFBYNUSDQTRGS-UHFFFAOYSA-N
XLogP7.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 57.63
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;ethane?
The IUPAC name of 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane (CID 143395660) is 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane.
What is the SMILES notation for 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane?
The canonical SMILES for 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane is CC.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;ethane?
The InChIKey is RRFBYNUSDQTRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrCl3N2S.C2H6/c1-7(2)9-5-12(19-20-14(9)18)21-13-10(16)3-8(6-15)4-11(13)17;1-2/h3-5,7H,6H2,1-2H3;1-2H3.
What are the key properties of 6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane?
6-[4-(bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane has a molecular weight of 456.66 g/mol, XLogP of 7.63, 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;ethane is sourced from PubChem (CID 143395660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).