3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide

C5H5BrN2O2S — CID 105498718

IUPAC3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide
SMILESO=S1(=O)Cc2[nH]nc(Br)c2C1
InChIInChI=1S/C5H5BrN2O2S/c6-5-3-1-11(9,10)2-4(3)7-8-5/h1-2H2,(H,7,8)
InChIKeyMQVJRAXIELBNDE-UHFFFAOYSA-N
MW237.08 g/mol
LogP0.60
Rot. Bonds

About 3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide

3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide (PubChem CID 105498718) has the molecular formula C5H5BrN2O2S and a molecular weight of 237.08 g/mol. Its IUPAC name is 3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide.

Molecular Properties

Compound Name3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide
PubChem CID105498718
Molecular FormulaC5H5BrN2O2S
Molecular Weight237.08 g/mol
Exact Mass235.93
IUPAC Name3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide
SMILESO=S1(=O)Cc2[nH]nc(Br)c2C1
InChIInChI=1S/C5H5BrN2O2S/c6-5-3-1-11(9,10)2-4(3)7-8-5/h1-2H2,(H,7,8)
InChIKeyMQVJRAXIELBNDE-UHFFFAOYSA-N
XLogP0.60
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide?
The IUPAC name of 3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide (CID 105498718) is 3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide.
What is the SMILES notation for 3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide?
The canonical SMILES for 3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide is O=S1(=O)Cc2[nH]nc(Br)c2C1.
What is the InChIKey of 3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide?
The InChIKey is MQVJRAXIELBNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BrN2O2S/c6-5-3-1-11(9,10)2-4(3)7-8-5/h1-2H2,(H,7,8).
What are the key properties of 3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide?
3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide has a molecular weight of 237.08 g/mol, XLogP of 0.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,6-dihydro-1H-thieno[3,4-d]pyrazole 5,5-dioxide is sourced from PubChem (CID 105498718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).