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

C8H12N2O2S — CID 170819328

IUPAC1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESCc1ccc(C(O)C(O)CS)nn1
InChIInChI=1S/C8H12N2O2S/c1-5-2-3-6(10-9-5)8(12)7(11)4-13/h2-3,7-8,11-13H,4H2,1H3
InChIKeyLEJDIOATQSXDQA-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.11
Rot. Bonds3

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

1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819328) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170819328
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol
SMILESCc1ccc(C(O)C(O)CS)nn1
InChIInChI=1S/C8H12N2O2S/c1-5-2-3-6(10-9-5)8(12)7(11)4-13/h2-3,7-8,11-13H,4H2,1H3
InChIKeyLEJDIOATQSXDQA-UHFFFAOYSA-N
XLogP0.11
TPSA66.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6-Methylpyridazin-3-yl)methanol
CID 53420938
(Pyridazine-3,6-diyl)dimethanol
CID 15275423
1-[6-(Trifluoromethyl)pyridazin-3-yl]ethanol
CID 124116982
(6-Propan-2-ylpyridazin-3-yl)methanol
CID 66807066
1-[6-(1-Hydroxyethyl)pyridazin-3-yl]ethanol
CID 68983941
2-(6-Ethylpyridazin-3-yl)propan-2-ol
CID 88984305
1-(6-Methylpyridazin-3-yl)ethan-1-ol
CID 90227184
1-(6-Methylpyridazin-3-yl)ethyl methanesulfonate
CID 121415111
(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

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol (CID 170819328) is 1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol is Cc1ccc(C(O)C(O)CS)nn1.
What is the InChIKey of 1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is LEJDIOATQSXDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-5-2-3-6(10-9-5)8(12)7(11)4-13/h2-3,7-8,11-13H,4H2,1H3.
What are the key properties of 1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol?
1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 200.26 g/mol, XLogP of 0.11, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylpyridazin-3-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).