2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid

C11H16N2O3S — CID 117234207

IUPAC2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(OCC2CCSCC2)cn1
InChIInChI=1S/C11H16N2O3S/c14-11(15)7-13-6-10(5-12-13)16-8-9-1-3-17-4-2-9/h5-6,9H,1-4,7-8H2,(H,14,15)
InChIKeyOZWLXOYSBDJLPI-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.49
Rot. Bonds5

About 2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid

2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid (PubChem CID 117234207) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid
PubChem CID117234207
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(OCC2CCSCC2)cn1
InChIInChI=1S/C11H16N2O3S/c14-11(15)7-13-6-10(5-12-13)16-8-9-1-3-17-4-2-9/h5-6,9H,1-4,7-8H2,(H,14,15)
InChIKeyOZWLXOYSBDJLPI-UHFFFAOYSA-N
XLogP1.49
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid (CID 117234207) is 2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(OCC2CCSCC2)cn1.
What is the InChIKey of 2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid?
The InChIKey is OZWLXOYSBDJLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c14-11(15)7-13-6-10(5-12-13)16-8-9-1-3-17-4-2-9/h5-6,9H,1-4,7-8H2,(H,14,15).
What are the key properties of 2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid?
2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid has a molecular weight of 256.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thian-4-ylmethoxy)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 117234207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).