3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid

C8H9F3N2O2S2 — CID 107304575

IUPAC3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid
SMILESCC(C)C(Sc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C8H9F3N2O2S2/c1-3(2)4(5(14)15)16-7-12-6(13-17-7)8(9,10)11/h3-4H,1-2H3,(H,14,15)
InChIKeySSLUUQXGEWTHDO-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.76
Rot. Bonds4

About 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid

3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid (PubChem CID 107304575) has the molecular formula C8H9F3N2O2S2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid
PubChem CID107304575
Molecular FormulaC8H9F3N2O2S2
Molecular Weight286.30 g/mol
Exact Mass286.01
IUPAC Name3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid
SMILESCC(C)C(Sc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C8H9F3N2O2S2/c1-3(2)4(5(14)15)16-7-12-6(13-17-7)8(9,10)11/h3-4H,1-2H3,(H,14,15)
InChIKeySSLUUQXGEWTHDO-UHFFFAOYSA-N
XLogP2.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid (CID 107304575) is 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid is CC(C)C(Sc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid?
The InChIKey is SSLUUQXGEWTHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S2/c1-3(2)4(5(14)15)16-7-12-6(13-17-7)8(9,10)11/h3-4H,1-2H3,(H,14,15).
What are the key properties of 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid?
3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid has a molecular weight of 286.30 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]butanoic acid is sourced from PubChem (CID 107304575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).