4-pyridazin-3-ylthiane 1,1-dioxide

C9H12N2O2S — CID 117105143

IUPAC4-pyridazin-3-ylthiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2cccnn2)CC1
InChIInChI=1S/C9H12N2O2S/c12-14(13)6-3-8(4-7-14)9-2-1-5-10-11-9/h1-2,5,8H,3-4,6-7H2
InChIKeyCETNGEVNTLQRBD-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.77
Rot. Bonds1

About 4-pyridazin-3-ylthiane 1,1-dioxide

4-pyridazin-3-ylthiane 1,1-dioxide (PubChem CID 117105143) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 4-pyridazin-3-ylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-pyridazin-3-ylthiane 1,1-dioxide
PubChem CID117105143
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name4-pyridazin-3-ylthiane 1,1-dioxide
SMILESO=S1(=O)CCC(c2cccnn2)CC1
InChIInChI=1S/C9H12N2O2S/c12-14(13)6-3-8(4-7-14)9-2-1-5-10-11-9/h1-2,5,8H,3-4,6-7H2
InChIKeyCETNGEVNTLQRBD-UHFFFAOYSA-N
XLogP0.77
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-pyridazin-3-ylthiane 1,1-dioxide?
The IUPAC name of 4-pyridazin-3-ylthiane 1,1-dioxide (CID 117105143) is 4-pyridazin-3-ylthiane 1,1-dioxide.
What is the SMILES notation for 4-pyridazin-3-ylthiane 1,1-dioxide?
The canonical SMILES for 4-pyridazin-3-ylthiane 1,1-dioxide is O=S1(=O)CCC(c2cccnn2)CC1.
What is the InChIKey of 4-pyridazin-3-ylthiane 1,1-dioxide?
The InChIKey is CETNGEVNTLQRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-14(13)6-3-8(4-7-14)9-2-1-5-10-11-9/h1-2,5,8H,3-4,6-7H2.
What are the key properties of 4-pyridazin-3-ylthiane 1,1-dioxide?
4-pyridazin-3-ylthiane 1,1-dioxide has a molecular weight of 212.27 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridazin-3-ylthiane 1,1-dioxide is sourced from PubChem (CID 117105143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).