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

C16H17BrCl2N2S — CID 143395648

IUPAC6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine
SMILESCc1nnc(Sc2c(Cl)cc(CCBr)cc2Cl)cc1C(C)C
InChIInChI=1S/C16H17BrCl2N2S/c1-9(2)12-8-15(21-20-10(12)3)22-16-13(18)6-11(4-5-17)7-14(16)19/h6-9H,4-5H2,1-3H3
InChIKeyBNSBEJZQIPJMDK-UHFFFAOYSA-N
MW420.20 g/mol
LogP6.30
Rot. Bonds5

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

6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine (PubChem CID 143395648) has the molecular formula C16H17BrCl2N2S and a molecular weight of 420.20 g/mol. Its IUPAC name is 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine.

Molecular Properties

Compound Name6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine
PubChem CID143395648
Molecular FormulaC16H17BrCl2N2S
Molecular Weight420.20 g/mol
Exact Mass417.97
IUPAC Name6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine
SMILESCc1nnc(Sc2c(Cl)cc(CCBr)cc2Cl)cc1C(C)C
InChIInChI=1S/C16H17BrCl2N2S/c1-9(2)12-8-15(21-20-10(12)3)22-16-13(18)6-11(4-5-17)7-14(16)19/h6-9H,4-5H2,1-3H3
InChIKeyBNSBEJZQIPJMDK-UHFFFAOYSA-N
XLogP6.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.20
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-6-[(2,4-dichlorophenyl)sulfanyl]-3-phenylpyridazine
CID 6411391
3-[3,5-Dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile
CID 59834515
2-[3,5-Dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]acetonitrile
CID 59834522
6-[4-(2-Bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine
CID 59834541
6-[4-(Bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine
CID 59834548
3-[1-(2,4-Dichlorophenyl)ethyl]-6-(4-methylphenyl)sulfanylpyridazine
CID 141909751
2-[3,5-Dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol
CID 143395595
3,5-Dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylaniline;ethane
CID 143395619
6-[4-(Bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane
CID 143395660
3-[3,5-Dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]propanenitrile
CID 143395664
6-[[4-(2-Bromoethyl)-2,6-dichlorophenyl]methyl]-3-chloro-4-propan-2-ylpyridazine
CID 163720733
4-Chloro-6-[(4-methylphenyl)sulfanyl]-3-phenylpyridazine
CID 6412688

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine?
The IUPAC name of 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine (CID 143395648) is 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine.
What is the SMILES notation for 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine?
The canonical SMILES for 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine is Cc1nnc(Sc2c(Cl)cc(CCBr)cc2Cl)cc1C(C)C.
What is the InChIKey of 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine?
The InChIKey is BNSBEJZQIPJMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrCl2N2S/c1-9(2)12-8-15(21-20-10(12)3)22-16-13(18)6-11(4-5-17)7-14(16)19/h6-9H,4-5H2,1-3H3.
What are the key properties of 6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine?
6-[4-(2-bromoethyl)-2,6-dichlorophenyl]sulfanyl-3-methyl-4-propan-2-ylpyridazine has a molecular weight of 420.20 g/mol, XLogP of 6.30, 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-methyl-4-propan-2-ylpyridazine is sourced from PubChem (CID 143395648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).