3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide

C8H8BrF3N2O2S — CID 43150111

IUPAC3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2ncc(Br)c2C(F)(F)F)C1
InChIInChI=1S/C8H8BrF3N2O2S/c9-6-3-13-14(7(6)8(10,11)12)5-1-2-17(15,16)4-5/h3,5H,1-2,4H2
InChIKeyCUQJINQZHOOTTG-UHFFFAOYSA-N
MW333.13 g/mol
LogP2.02
Rot. Bonds1

About 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide

3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 43150111) has the molecular formula C8H8BrF3N2O2S and a molecular weight of 333.13 g/mol. Its IUPAC name is 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID43150111
Molecular FormulaC8H8BrF3N2O2S
Molecular Weight333.13 g/mol
Exact Mass331.94
IUPAC Name3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(n2ncc(Br)c2C(F)(F)F)C1
InChIInChI=1S/C8H8BrF3N2O2S/c9-6-3-13-14(7(6)8(10,11)12)5-1-2-17(15,16)4-5/h3,5H,1-2,4H2
InChIKeyCUQJINQZHOOTTG-UHFFFAOYSA-N
XLogP2.02
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.13
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide (CID 43150111) is 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(n2ncc(Br)c2C(F)(F)F)C1.
What is the InChIKey of 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is CUQJINQZHOOTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2O2S/c9-6-3-13-14(7(6)8(10,11)12)5-1-2-17(15,16)4-5/h3,5H,1-2,4H2.
What are the key properties of 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide?
3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 333.13 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-(trifluoromethyl)pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 43150111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).