4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one

C14H9Cl2FN2O2S — CID 22000051

IUPAC4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(SC)c(Cl)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H9Cl2FN2O2S/c1-3-4-21-11-6-10(9(17)5-8(11)15)19-14(20)13(16)12(22-2)7-18-19/h1,5-7H,4H2,2H3
InChIKeyCRPNUQCMGDCNLQ-UHFFFAOYSA-N
MW359.21 g/mol
LogP3.41
Rot. Bonds4

About 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one

4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one (PubChem CID 22000051) has the molecular formula C14H9Cl2FN2O2S and a molecular weight of 359.21 g/mol. Its IUPAC name is 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one
PubChem CID22000051
Molecular FormulaC14H9Cl2FN2O2S
Molecular Weight359.21 g/mol
Exact Mass357.97
IUPAC Name4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(SC)c(Cl)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H9Cl2FN2O2S/c1-3-4-21-11-6-10(9(17)5-8(11)15)19-14(20)13(16)12(22-2)7-18-19/h1,5-7H,4H2,2H3
InChIKeyCRPNUQCMGDCNLQ-UHFFFAOYSA-N
XLogP3.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one?
The IUPAC name of 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one (CID 22000051) is 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one?
The canonical SMILES for 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one is C#CCOc1cc(-n2ncc(SC)c(Cl)c2=O)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one?
The InChIKey is CRPNUQCMGDCNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FN2O2S/c1-3-4-21-11-6-10(9(17)5-8(11)15)19-14(20)13(16)12(22-2)7-18-19/h1,5-7H,4H2,2H3.
What are the key properties of 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one?
4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one has a molecular weight of 359.21 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-5-methylsulfanylpyridazin-3-one is sourced from PubChem (CID 22000051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).