S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate

C11H10ClN3O2S — CID 86634282

IUPACS-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate
SMILESCC(=O)Sc1cnc(Oc2ccnn2C)c(Cl)c1
InChIInChI=1S/C11H10ClN3O2S/c1-7(16)18-8-5-9(12)11(13-6-8)17-10-3-4-14-15(10)2/h3-6H,1-2H3
InChIKeyVWJUKRGGKIWPDP-UHFFFAOYSA-N
MW283.74 g/mol
LogP2.90
Rot. Bonds3

About S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate

S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate (PubChem CID 86634282) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate.

Molecular Properties

Compound NameS-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate
PubChem CID86634282
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC NameS-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate
SMILESCC(=O)Sc1cnc(Oc2ccnn2C)c(Cl)c1
InChIInChI=1S/C11H10ClN3O2S/c1-7(16)18-8-5-9(12)11(13-6-8)17-10-3-4-14-15(10)2/h3-6H,1-2H3
InChIKeyVWJUKRGGKIWPDP-UHFFFAOYSA-N
XLogP2.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate?
The IUPAC name of S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate (CID 86634282) is S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate.
What is the SMILES notation for S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate?
The canonical SMILES for S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate is CC(=O)Sc1cnc(Oc2ccnn2C)c(Cl)c1.
What is the InChIKey of S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate?
The InChIKey is VWJUKRGGKIWPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c1-7(16)18-8-5-9(12)11(13-6-8)17-10-3-4-14-15(10)2/h3-6H,1-2H3.
What are the key properties of S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate?
S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate has a molecular weight of 283.74 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-chloro-6-(2-methylpyrazol-3-yl)oxy-3-pyridinyl] ethanethioate is sourced from PubChem (CID 86634282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).