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

C9H13N3O3S — CID 170821451

IUPACS-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(N)nn1
InChIInChI=1S/C9H13N3O3S/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,(H2,10,12)
InChIKeyPKBLTZPNXDLOOP-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.27
Rot. Bonds4

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

S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821451) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821451
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC NameS-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(N)nn1
InChIInChI=1S/C9H13N3O3S/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,(H2,10,12)
InChIKeyPKBLTZPNXDLOOP-UHFFFAOYSA-N
XLogP-0.27
TPSA109.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(1-hydroxyethyl)pyridazin-3-yl]methanesulfonamide
CID 71230505
1-(6-Aminopyridazin-3-yl)propane-1,2,3-triol
CID 170817391
1-(6-Methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170819328
1-(6-Aminopyridazin-3-yl)-3-sulfanylpropane-1,2-diol
CID 170819393
S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate
CID 170821386
S-[3-(6-chloropyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822986
1-(6-Aminopyridazin-3-yl)-3-azidopropane-1,2-diol
CID 170825539
3-Amino-1-(6-aminopyridazin-3-yl)propane-1,2-diol
CID 170827583
1-(6-Aminopyridazin-3-yl)-3-(methylamino)propane-1,2-diol
CID 171857483
1-(6-Aminopyridazin-3-yl)-3-bromopropane-1,2-diol
CID 171859499
1-(6-Aminopyridazin-3-yl)-3-chloropropane-1,2-diol
CID 171861552
3-(6-Aminopyridazin-3-yl)-2,3-dihydroxypropanenitrile
CID 171869748

Frequently Asked Questions

What is the IUPAC name of S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate (CID 170821451) is S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(N)nn1.
What is the InChIKey of S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is PKBLTZPNXDLOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/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,(H2,10,12).
What are the key properties of S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 243.29 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(6-aminopyridazin-3-yl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).