2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide

C8H12N2O3S — CID 117233446

IUPAC2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1Oc1cn[nH]c1
InChIInChI=1S/C8H12N2O3S/c11-14(12)4-2-1-3-8(14)13-7-5-9-10-6-7/h5-6,8H,1-4H2,(H,9,10)
InChIKeyQTHZWWZZBMZIIQ-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.71
Rot. Bonds2

About 2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide

2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide (PubChem CID 117233446) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide
PubChem CID117233446
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1Oc1cn[nH]c1
InChIInChI=1S/C8H12N2O3S/c11-14(12)4-2-1-3-8(14)13-7-5-9-10-6-7/h5-6,8H,1-4H2,(H,9,10)
InChIKeyQTHZWWZZBMZIIQ-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide?
The IUPAC name of 2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide (CID 117233446) is 2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide.
What is the SMILES notation for 2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide?
The canonical SMILES for 2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide is O=S1(=O)CCCCC1Oc1cn[nH]c1.
What is the InChIKey of 2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide?
The InChIKey is QTHZWWZZBMZIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c11-14(12)4-2-1-3-8(14)13-7-5-9-10-6-7/h5-6,8H,1-4H2,(H,9,10).
What are the key properties of 2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide?
2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide has a molecular weight of 216.26 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-yloxy)thiane 1,1-dioxide is sourced from PubChem (CID 117233446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).