4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid

C6H5F3N2O2S2 — CID 63099106

IUPAC4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CC(Sc1nncs1)C(F)(F)F
InChIInChI=1S/C6H5F3N2O2S2/c7-6(8,9)3(1-4(12)13)15-5-11-10-2-14-5/h2-3H,1H2,(H,12,13)
InChIKeyRWYSHHOLBSUXBF-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.04
Rot. Bonds4

About 4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid

4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (PubChem CID 63099106) has the molecular formula C6H5F3N2O2S2 and a molecular weight of 258.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
PubChem CID63099106
Molecular FormulaC6H5F3N2O2S2
Molecular Weight258.25 g/mol
Exact Mass257.97
IUPAC Name4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
SMILESO=C(O)CC(Sc1nncs1)C(F)(F)F
InChIInChI=1S/C6H5F3N2O2S2/c7-6(8,9)3(1-4(12)13)15-5-11-10-2-14-5/h2-3H,1H2,(H,12,13)
InChIKeyRWYSHHOLBSUXBF-UHFFFAOYSA-N
XLogP2.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid 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 4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid (CID 63099106) is 4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is O=C(O)CC(Sc1nncs1)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
The InChIKey is RWYSHHOLBSUXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2S2/c7-6(8,9)3(1-4(12)13)15-5-11-10-2-14-5/h2-3H,1H2,(H,12,13).
What are the key properties of 4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid?
4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid has a molecular weight of 258.25 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid is sourced from PubChem (CID 63099106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).