2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane

C17H21Cl3N2OS — CID 143395631

IUPAC2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane
SMILESCC.CC(C)c1cc(Sc2c(Cl)cc(CCO)cc2Cl)nnc1Cl
InChIInChI=1S/C15H15Cl3N2OS.C2H6/c1-8(2)10-7-13(19-20-15(10)18)22-14-11(16)5-9(3-4-21)6-12(14)17;1-2/h5-8,21H,3-4H2,1-2H3;1-2H3
InChIKeyQVCKTDLUUHNKQC-UHFFFAOYSA-N
MW407.79 g/mol
LogP6.27
Rot. Bonds5

About 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane

2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane (PubChem CID 143395631) has the molecular formula C17H21Cl3N2OS and a molecular weight of 407.79 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane
PubChem CID143395631
Molecular FormulaC17H21Cl3N2OS
Molecular Weight407.79 g/mol
Exact Mass406.04
IUPAC Name2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane
SMILESCC.CC(C)c1cc(Sc2c(Cl)cc(CCO)cc2Cl)nnc1Cl
InChIInChI=1S/C15H15Cl3N2OS.C2H6/c1-8(2)10-7-13(19-20-15(10)18)22-14-11(16)5-9(3-4-21)6-12(14)17;1-2/h5-8,21H,3-4H2,1-2H3;1-2H3
InChIKeyQVCKTDLUUHNKQC-UHFFFAOYSA-N
XLogP6.27
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.79
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-Dichloro-4-(6-chloro-5-isopropyl-pyridazin-3-ylsulfanyl)-phenyl]-acetic acid
CID 59834466
[3,5-Dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol
CID 59834488
2-[3,5-Dichloro-4-(6-chloro-5-isopropyl-pyridazin-3-ylsulfanyl)-phenyl]-ethanol
CID 59834489
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
2-[3,5-Dichloro-4-(6-methyl-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol
CID 143395595
6-[4-(Bromomethyl)-2,6-dichlorophenyl]sulfanyl-3-chloro-4-propan-2-ylpyridazine;ethane
CID 143395660
[4-(6-Chloropyridazin-3-yl)sulfanylphenyl]methanol
CID 104068222
[4-(3,6-Dichloropyridazin-4-yl)sulfanylphenyl]methanol
CID 104068446
3-chloro-6-[2,6-dichloro-4-(4H-triazol-5-ylmethyl)phenyl]sulfanyl-4-propan-2-ylpyridazine
CID 161488238

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane?
The IUPAC name of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane (CID 143395631) is 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane.
What is the SMILES notation for 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane?
The canonical SMILES for 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane is CC.CC(C)c1cc(Sc2c(Cl)cc(CCO)cc2Cl)nnc1Cl.
What is the InChIKey of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane?
The InChIKey is QVCKTDLUUHNKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3N2OS.C2H6/c1-8(2)10-7-13(19-20-15(10)18)22-14-11(16)5-9(3-4-21)6-12(14)17;1-2/h5-8,21H,3-4H2,1-2H3;1-2H3.
What are the key properties of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane?
2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane has a molecular weight of 407.79 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol;ethane is sourced from PubChem (CID 143395631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).