S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate

C9H11ClN2O3S — CID 170822986

IUPACS-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(Cl)nn1
InChIInChI=1S/C9H11ClN2O3S/c1-5(13)16-4-7(14)9(15)6-2-3-8(10)12-11-6/h2-3,7,9,14-15H,4H2,1H3
InChIKeyDYCCRWSIMXNJDS-UHFFFAOYSA-N
MW262.72 g/mol
LogP0.80
Rot. Bonds4

About S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170822986) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170822986
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC NameS-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(Cl)nn1
InChIInChI=1S/C9H11ClN2O3S/c1-5(13)16-4-7(14)9(15)6-2-3-8(10)12-11-6/h2-3,7,9,14-15H,4H2,1H3
InChIKeyDYCCRWSIMXNJDS-UHFFFAOYSA-N
XLogP0.80
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6-Chloropyridazin-3-yl)ethanol
CID 172106312
3-[(6-Chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol
CID 104514399
1-(6-Chloropyridazin-3-yl)propane-1,2,3-triol
CID 170818884
1-(6-Methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170819328
1-(6-Chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170820928
S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate
CID 170821386
S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170821451
3-Azido-1-(6-chloropyridazin-3-yl)propane-1,2-diol
CID 170827073
3-Amino-1-(6-chloropyridazin-3-yl)propane-1,2-diol
CID 170829066
3-Bromo-1-(6-chloropyridazin-3-yl)propane-1,2-diol
CID 171861034
3-Chloro-1-(6-methylpyridazin-3-yl)propane-1,2-diol
CID 171861487
3-Chloro-1-(6-chloropyridazin-3-yl)propane-1,2-diol
CID 171863085

Frequently Asked Questions

What is the IUPAC name of S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate (CID 170822986) is S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(Cl)nn1.
What is the InChIKey of S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is DYCCRWSIMXNJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c1-5(13)16-4-7(14)9(15)6-2-3-8(10)12-11-6/h2-3,7,9,14-15H,4H2,1H3.
What are the key properties of S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 262.72 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170822986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).