3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide

C8H12N2O3S — CID 117233428

IUPAC3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Oc2cn[nH]c2)C1
InChIInChI=1S/C8H12N2O3S/c11-14(12)3-1-2-7(6-14)13-8-4-9-10-5-8/h4-5,7H,1-3,6H2,(H,9,10)
InChIKeyNLAKVPKKUANBAL-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.37
Rot. Bonds2

About 3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide

3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide (PubChem CID 117233428) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide.

Molecular Properties

Compound Name3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide
PubChem CID117233428
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide
SMILESO=S1(=O)CCCC(Oc2cn[nH]c2)C1
InChIInChI=1S/C8H12N2O3S/c11-14(12)3-1-2-7(6-14)13-8-4-9-10-5-8/h4-5,7H,1-3,6H2,(H,9,10)
InChIKeyNLAKVPKKUANBAL-UHFFFAOYSA-N
XLogP0.37
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide?
The IUPAC name of 3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide (CID 117233428) is 3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide.
What is the SMILES notation for 3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide?
The canonical SMILES for 3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide is O=S1(=O)CCCC(Oc2cn[nH]c2)C1.
What is the InChIKey of 3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide?
The InChIKey is NLAKVPKKUANBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c11-14(12)3-1-2-7(6-14)13-8-4-9-10-5-8/h4-5,7H,1-3,6H2,(H,9,10).
What are the key properties of 3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide?
3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide has a molecular weight of 216.26 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide is sourced from PubChem (CID 117233428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).