4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide

C9H14N2O3S — CID 117233421

IUPAC4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(COc2cn[nH]c2)CC1
InChIInChI=1S/C9H14N2O3S/c12-15(13)3-1-8(2-4-15)7-14-9-5-10-11-6-9/h5-6,8H,1-4,7H2,(H,10,11)
InChIKeyFCBAXIUYMRSQGN-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.61
Rot. Bonds3

About 4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide

4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide (PubChem CID 117233421) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide
PubChem CID117233421
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCC(COc2cn[nH]c2)CC1
InChIInChI=1S/C9H14N2O3S/c12-15(13)3-1-8(2-4-15)7-14-9-5-10-11-6-9/h5-6,8H,1-4,7H2,(H,10,11)
InChIKeyFCBAXIUYMRSQGN-UHFFFAOYSA-N
XLogP0.61
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide?
The IUPAC name of 4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide (CID 117233421) is 4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide.
What is the SMILES notation for 4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide?
The canonical SMILES for 4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide is O=S1(=O)CCC(COc2cn[nH]c2)CC1.
What is the InChIKey of 4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide?
The InChIKey is FCBAXIUYMRSQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c12-15(13)3-1-8(2-4-15)7-14-9-5-10-11-6-9/h5-6,8H,1-4,7H2,(H,10,11).
What are the key properties of 4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide?
4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide has a molecular weight of 230.29 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-4-yloxymethyl)thiane 1,1-dioxide is sourced from PubChem (CID 117233421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).