methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate

C9H11ClN2O3S — CID 162727251

IUPACmethyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(C)n1ncc(Cl)c(SC)c1=O
InChIInChI=1S/C9H11ClN2O3S/c1-5(9(14)15-2)12-8(13)7(16-3)6(10)4-11-12/h4-5H,1-3H3
InChIKeyGYWFGDYHMIGLNQ-UHFFFAOYSA-N
MW262.72 g/mol
LogP1.35
Rot. Bonds3

About methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate

methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate (PubChem CID 162727251) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate
PubChem CID162727251
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Namemethyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate
SMILESCOC(=O)C(C)n1ncc(Cl)c(SC)c1=O
InChIInChI=1S/C9H11ClN2O3S/c1-5(9(14)15-2)12-8(13)7(16-3)6(10)4-11-12/h4-5H,1-3H3
InChIKeyGYWFGDYHMIGLNQ-UHFFFAOYSA-N
XLogP1.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate?
The IUPAC name of methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate (CID 162727251) is methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate.
What is the SMILES notation for methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate?
The canonical SMILES for methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate is COC(=O)C(C)n1ncc(Cl)c(SC)c1=O.
What is the InChIKey of methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate?
The InChIKey is GYWFGDYHMIGLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-5(9(14)15-2)12-8(13)7(16-3)6(10)4-11-12/h4-5H,1-3H3.
What are the key properties of methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate?
methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate has a molecular weight of 262.72 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-5-methylsulfanyl-6-oxopyridazin-1-yl)propanoate is sourced from PubChem (CID 162727251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).