3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol

C8H11ClN2O2S — CID 104514399

IUPAC3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1ccc(Cl)nn1
InChIInChI=1S/C8H11ClN2O2S/c9-8-2-1-6(10-11-8)4-14-5-7(13)3-12/h1-2,7,12-13H,3-5H2
InChIKeyNTQWYJVNYARCLS-UHFFFAOYSA-N
MW234.71 g/mol
LogP0.72
Rot. Bonds5

About 3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol

3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol (PubChem CID 104514399) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is 3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol
PubChem CID104514399
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Name3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol
SMILESOCC(O)CSCc1ccc(Cl)nn1
InChIInChI=1S/C8H11ClN2O2S/c9-8-2-1-6(10-11-8)4-14-5-7(13)3-12/h1-2,7,12-13H,3-5H2
InChIKeyNTQWYJVNYARCLS-UHFFFAOYSA-N
XLogP0.72
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol (CID 104514399) is 3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for 3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for 3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol is OCC(O)CSCc1ccc(Cl)nn1.
What is the InChIKey of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol?
The InChIKey is NTQWYJVNYARCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S/c9-8-2-1-6(10-11-8)4-14-5-7(13)3-12/h1-2,7,12-13H,3-5H2.
What are the key properties of 3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol?
3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol has a molecular weight of 234.71 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloropyridazin-3-yl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 104514399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).