5-bromo-1-(thian-4-yl)pyrazol-4-ol

C8H11BrN2OS — CID 117231871

IUPAC5-bromo-1-(thian-4-yl)pyrazol-4-ol
SMILESOc1cnn(C2CCSCC2)c1Br
InChIInChI=1S/C8H11BrN2OS/c9-8-7(12)5-10-11(8)6-1-3-13-4-2-6/h5-6,12H,1-4H2
InChIKeyMCYXQFVUQBKWMX-UHFFFAOYSA-N
MW263.16 g/mol
LogP2.42
Rot. Bonds1

About 5-bromo-1-(thian-4-yl)pyrazol-4-ol

5-bromo-1-(thian-4-yl)pyrazol-4-ol (PubChem CID 117231871) has the molecular formula C8H11BrN2OS and a molecular weight of 263.16 g/mol. Its IUPAC name is 5-bromo-1-(thian-4-yl)pyrazol-4-ol.

Molecular Properties

Compound Name5-bromo-1-(thian-4-yl)pyrazol-4-ol
PubChem CID117231871
Molecular FormulaC8H11BrN2OS
Molecular Weight263.16 g/mol
Exact Mass261.98
IUPAC Name5-bromo-1-(thian-4-yl)pyrazol-4-ol
SMILESOc1cnn(C2CCSCC2)c1Br
InChIInChI=1S/C8H11BrN2OS/c9-8-7(12)5-10-11(8)6-1-3-13-4-2-6/h5-6,12H,1-4H2
InChIKeyMCYXQFVUQBKWMX-UHFFFAOYSA-N
XLogP2.42
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.16
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(thian-4-yl)pyrazol-4-ol?
The IUPAC name of 5-bromo-1-(thian-4-yl)pyrazol-4-ol (CID 117231871) is 5-bromo-1-(thian-4-yl)pyrazol-4-ol.
What is the SMILES notation for 5-bromo-1-(thian-4-yl)pyrazol-4-ol?
The canonical SMILES for 5-bromo-1-(thian-4-yl)pyrazol-4-ol is Oc1cnn(C2CCSCC2)c1Br.
What is the InChIKey of 5-bromo-1-(thian-4-yl)pyrazol-4-ol?
The InChIKey is MCYXQFVUQBKWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2OS/c9-8-7(12)5-10-11(8)6-1-3-13-4-2-6/h5-6,12H,1-4H2.
What are the key properties of 5-bromo-1-(thian-4-yl)pyrazol-4-ol?
5-bromo-1-(thian-4-yl)pyrazol-4-ol has a molecular weight of 263.16 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(thian-4-yl)pyrazol-4-ol is sourced from PubChem (CID 117231871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).