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

C6H5F3N2O2S2 — CID 107304548

IUPAC3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H5F3N2O2S2/c7-6(8,9)4-10-5(15-11-4)14-2-1-3(12)13/h1-2H2,(H,12,13)
InChIKeyYMELKGPHVRVMAV-UHFFFAOYSA-N
MW258.25 g/mol
LogP2.12
Rot. Bonds4

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

3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid (PubChem CID 107304548) has the molecular formula C6H5F3N2O2S2 and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid
PubChem CID107304548
Molecular FormulaC6H5F3N2O2S2
Molecular Weight258.25 g/mol
Exact Mass257.97
IUPAC Name3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid
SMILESO=C(O)CCSc1nc(C(F)(F)F)ns1
InChIInChI=1S/C6H5F3N2O2S2/c7-6(8,9)4-10-5(15-11-4)14-2-1-3(12)13/h1-2H2,(H,12,13)
InChIKeyYMELKGPHVRVMAV-UHFFFAOYSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid (CID 107304548) is 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid is O=C(O)CCSc1nc(C(F)(F)F)ns1.
What is the InChIKey of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid?
The InChIKey is YMELKGPHVRVMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2S2/c7-6(8,9)4-10-5(15-11-4)14-2-1-3(12)13/h1-2H2,(H,12,13).
What are the key properties of 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid?
3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid has a molecular weight of 258.25 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 107304548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).