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

C14H13Cl3N2OS — CID 59834488

IUPAC[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol
SMILESCC(C)c1cc(Sc2c(Cl)cc(CO)cc2Cl)nnc1Cl
InChIInChI=1S/C14H13Cl3N2OS/c1-7(2)9-5-12(18-19-14(9)17)21-13-10(15)3-8(6-20)4-11(13)16/h3-5,7,20H,6H2,1-2H3
InChIKeyYQNBIJMZARYXFS-UHFFFAOYSA-N
MW363.70 g/mol
LogP5.20
Rot. Bonds4

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

[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol (PubChem CID 59834488) has the molecular formula C14H13Cl3N2OS and a molecular weight of 363.70 g/mol. Its IUPAC name is [3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol.

Molecular Properties

Compound Name[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol
PubChem CID59834488
Molecular FormulaC14H13Cl3N2OS
Molecular Weight363.70 g/mol
Exact Mass361.98
IUPAC Name[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol
SMILESCC(C)c1cc(Sc2c(Cl)cc(CO)cc2Cl)nnc1Cl
InChIInChI=1S/C14H13Cl3N2OS/c1-7(2)9-5-12(18-19-14(9)17)21-13-10(15)3-8(6-20)4-11(13)16/h3-5,7,20H,6H2,1-2H3
InChIKeyYQNBIJMZARYXFS-UHFFFAOYSA-N
XLogP5.20
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.70
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol?
The IUPAC name of [3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol (CID 59834488) is [3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol.
What is the SMILES notation for [3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol?
The canonical SMILES for [3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol is CC(C)c1cc(Sc2c(Cl)cc(CO)cc2Cl)nnc1Cl.
What is the InChIKey of [3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol?
The InChIKey is YQNBIJMZARYXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl3N2OS/c1-7(2)9-5-12(18-19-14(9)17)21-13-10(15)3-8(6-20)4-11(13)16/h3-5,7,20H,6H2,1-2H3.
What are the key properties of [3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol?
[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol has a molecular weight of 363.70 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]methanol is sourced from PubChem (CID 59834488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).