2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid

C7H7ClN2O3S — CID 6484103

IUPAC2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid
SMILESCn1ncc(SCC(=O)O)c(Cl)c1=O
InChIInChI=1S/C7H7ClN2O3S/c1-10-7(13)6(8)4(2-9-10)14-3-5(11)12/h2H,3H2,1H3,(H,11,12)
InChIKeyVIIUVGOMWCKKFL-UHFFFAOYSA-N
MW234.66 g/mol
LogP0.61
Rot. Bonds3

About 2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid

2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid (PubChem CID 6484103) has the molecular formula C7H7ClN2O3S and a molecular weight of 234.66 g/mol. Its IUPAC name is 2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid
PubChem CID6484103
Molecular FormulaC7H7ClN2O3S
Molecular Weight234.66 g/mol
Exact Mass233.99
IUPAC Name2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid
SMILESCn1ncc(SCC(=O)O)c(Cl)c1=O
InChIInChI=1S/C7H7ClN2O3S/c1-10-7(13)6(8)4(2-9-10)14-3-5(11)12/h2H,3H2,1H3,(H,11,12)
InChIKeyVIIUVGOMWCKKFL-UHFFFAOYSA-N
XLogP0.61
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.66
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid (CID 6484103) is 2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid is Cn1ncc(SCC(=O)O)c(Cl)c1=O.
What is the InChIKey of 2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid?
The InChIKey is VIIUVGOMWCKKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O3S/c1-10-7(13)6(8)4(2-9-10)14-3-5(11)12/h2H,3H2,1H3,(H,11,12).
What are the key properties of 2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid?
2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid has a molecular weight of 234.66 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylacetic acid is sourced from PubChem (CID 6484103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).