1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol

C7H9ClN2O2S — CID 170820928

IUPAC1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc(Cl)nn1
InChIInChI=1S/C7H9ClN2O2S/c8-6-2-1-4(9-10-6)7(12)5(11)3-13/h1-2,5,7,11-13H,3H2
InChIKeyGUTSVULUUYUSET-UHFFFAOYSA-N
MW220.68 g/mol
LogP0.45
Rot. Bonds3

About 1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol

1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820928) has the molecular formula C7H9ClN2O2S and a molecular weight of 220.68 g/mol. Its IUPAC name is 1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170820928
Molecular FormulaC7H9ClN2O2S
Molecular Weight220.68 g/mol
Exact Mass220.01
IUPAC Name1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1ccc(Cl)nn1
InChIInChI=1S/C7H9ClN2O2S/c8-6-2-1-4(9-10-6)7(12)5(11)3-13/h1-2,5,7,11-13H,3H2
InChIKeyGUTSVULUUYUSET-UHFFFAOYSA-N
XLogP0.45
TPSA66.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol (CID 170820928) is 1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1ccc(Cl)nn1.
What is the InChIKey of 1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is GUTSVULUUYUSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2S/c8-6-2-1-4(9-10-6)7(12)5(11)3-13/h1-2,5,7,11-13H,3H2.
What are the key properties of 1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 220.68 g/mol, XLogP of 0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropyridazin-3-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).