ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate

C11H15ClN2O3S — CID 99808450

IUPACethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate
SMILESCCOC(=O)C[C@H](C)Sc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C11H15ClN2O3S/c1-4-17-9(15)5-7(2)18-8-6-13-14(3)11(16)10(8)12/h6-7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyQWGJHIYGKFEXTJ-ZETCQYMHSA-N
MW290.77 g/mol
LogP1.87
Rot. Bonds5

About ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate

ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate (PubChem CID 99808450) has the molecular formula C11H15ClN2O3S and a molecular weight of 290.77 g/mol. Its IUPAC name is ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate
PubChem CID99808450
Molecular FormulaC11H15ClN2O3S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC Nameethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate
SMILESCCOC(=O)C[C@H](C)Sc1cnn(C)c(=O)c1Cl
InChIInChI=1S/C11H15ClN2O3S/c1-4-17-9(15)5-7(2)18-8-6-13-14(3)11(16)10(8)12/h6-7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyQWGJHIYGKFEXTJ-ZETCQYMHSA-N
XLogP1.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate?
The IUPAC name of ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate (CID 99808450) is ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate.
What is the SMILES notation for ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate?
The canonical SMILES for ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate is CCOC(=O)C[C@H](C)Sc1cnn(C)c(=O)c1Cl.
What is the InChIKey of ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate?
The InChIKey is QWGJHIYGKFEXTJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15ClN2O3S/c1-4-17-9(15)5-7(2)18-8-6-13-14(3)11(16)10(8)12/h6-7H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate?
ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate has a molecular weight of 290.77 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(5-chloro-1-methyl-6-oxopyridazin-4-yl)sulfanylbutanoate is sourced from PubChem (CID 99808450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).