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

C15H15Cl3N2OS — CID 59834489

IUPAC2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol
SMILESCC(C)c1cc(Sc2c(Cl)cc(CCO)cc2Cl)nnc1Cl
InChIInChI=1S/C15H15Cl3N2OS/c1-8(2)10-7-13(19-20-15(10)18)22-14-11(16)5-9(3-4-21)6-12(14)17/h5-8,21H,3-4H2,1-2H3
InChIKeyIVYYMQPQLJVCTH-UHFFFAOYSA-N
MW377.72 g/mol
LogP5.25
Rot. Bonds5

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

2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol (PubChem CID 59834489) has the molecular formula C15H15Cl3N2OS and a molecular weight of 377.72 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol
PubChem CID59834489
Molecular FormulaC15H15Cl3N2OS
Molecular Weight377.72 g/mol
Exact Mass376.00
IUPAC Name2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol
SMILESCC(C)c1cc(Sc2c(Cl)cc(CCO)cc2Cl)nnc1Cl
InChIInChI=1S/C15H15Cl3N2OS/c1-8(2)10-7-13(19-20-15(10)18)22-14-11(16)5-9(3-4-21)6-12(14)17/h5-8,21H,3-4H2,1-2H3
InChIKeyIVYYMQPQLJVCTH-UHFFFAOYSA-N
XLogP5.25
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.72
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol?
The IUPAC name of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol (CID 59834489) is 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol.
What is the SMILES notation for 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol?
The canonical SMILES for 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol is 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?
The InChIKey is IVYYMQPQLJVCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl3N2OS/c1-8(2)10-7-13(19-20-15(10)18)22-14-11(16)5-9(3-4-21)6-12(14)17/h5-8,21H,3-4H2,1-2H3.
What are the key properties of 2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol?
2-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]ethanol has a molecular weight of 377.72 g/mol, XLogP of 5.25, 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 is sourced from PubChem (CID 59834489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).