S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate

C10H14N2O3S — CID 170821386

IUPACS-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C)nn1
InChIInChI=1S/C10H14N2O3S/c1-6-3-4-8(12-11-6)10(15)9(14)5-16-7(2)13/h3-4,9-10,14-15H,5H2,1-2H3
InChIKeyBUENESSRTMJWBS-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.46
Rot. Bonds4

About S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate

S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate (PubChem CID 170821386) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate.

Molecular Properties

Compound NameS-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate
PubChem CID170821386
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC NameS-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc(C)nn1
InChIInChI=1S/C10H14N2O3S/c1-6-3-4-8(12-11-6)10(15)9(14)5-16-7(2)13/h3-4,9-10,14-15H,5H2,1-2H3
InChIKeyBUENESSRTMJWBS-UHFFFAOYSA-N
XLogP0.46
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.46
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-(1-Hydroxyethyl)pyridazin-3-yl]ethanol
CID 68983941
1-(6-Methylpyridazin-3-yl)ethan-1-ol
CID 90227184
(S)-1-(6-Methylpyridazin-3-yl)ethan-1-ol
CID 121415126
1-(6-Methylpyridazin-3-yl)propane-1,2-diol
CID 122701590
1-Hydroxy-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
CID 122702079
(1R,2R)-1-(6-methylpyridazin-3-yl)propane-1,2-diol
CID 124085414
(1S,2R)-1-(6-methylpyridazin-3-yl)-2-methylsulfonylpropan-1-ol
CID 124085415
(1R,2S)-1-(6-methylpyridazin-3-yl)-2-methylsulfonylpropan-1-ol
CID 124085416
(1S,2R)-1-hydroxy-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
CID 124085635
(1R,2S)-1-hydroxy-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
CID 124085638
(1S,2S)-1-hydroxy-1-(6-methylpyridazin-3-yl)propane-2-sulfonamide
CID 126590671
(1S)-1-(6-methylpyridazin-3-yl)ethanol;sulfane
CID 160822837

Frequently Asked Questions

What is the IUPAC name of S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate?
The IUPAC name of S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate (CID 170821386) is S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate.
What is the SMILES notation for S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate?
The canonical SMILES for S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc(C)nn1.
What is the InChIKey of S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate?
The InChIKey is BUENESSRTMJWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6-3-4-8(12-11-6)10(15)9(14)5-16-7(2)13/h3-4,9-10,14-15H,5H2,1-2H3.
What are the key properties of S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate?
S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate has a molecular weight of 242.30 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,3-dihydroxy-3-(6-methylpyridazin-3-yl)propyl] ethanethioate is sourced from PubChem (CID 170821386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).