S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate

C7H6Cl2N2O2S — CID 162727629

IUPACS-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate
SMILESCC(=O)SCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H6Cl2N2O2S/c1-4(12)14-3-11-7(13)6(9)5(8)2-10-11/h2H,3H2,1H3
InChIKeyAYCDZAAFXNLVII-UHFFFAOYSA-N
MW253.11 g/mol
LogP1.79
Rot. Bonds2

About S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate

S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate (PubChem CID 162727629) has the molecular formula C7H6Cl2N2O2S and a molecular weight of 253.11 g/mol. Its IUPAC name is S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate
PubChem CID162727629
Molecular FormulaC7H6Cl2N2O2S
Molecular Weight253.11 g/mol
Exact Mass251.95
IUPAC NameS-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate
SMILESCC(=O)SCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H6Cl2N2O2S/c1-4(12)14-3-11-7(13)6(9)5(8)2-10-11/h2H,3H2,1H3
InChIKeyAYCDZAAFXNLVII-UHFFFAOYSA-N
XLogP1.79
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.11
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate?
The IUPAC name of S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate (CID 162727629) is S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate?
The canonical SMILES for S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate is CC(=O)SCn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate?
The InChIKey is AYCDZAAFXNLVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N2O2S/c1-4(12)14-3-11-7(13)6(9)5(8)2-10-11/h2H,3H2,1H3.
What are the key properties of S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate?
S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate has a molecular weight of 253.11 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl] ethanethioate is sourced from PubChem (CID 162727629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).