2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

C8H9F3N2O2S2 — CID 80997171

IUPAC2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESCCc1nsc(SCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2S2/c1-2-5-12-7(17-13-5)16-3-4(6(14)15)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyDKAJETLWYQCTJE-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.46
Rot. Bonds5

About 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid

2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (PubChem CID 80997171) has the molecular formula C8H9F3N2O2S2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
PubChem CID80997171
Molecular FormulaC8H9F3N2O2S2
Molecular Weight286.30 g/mol
Exact Mass286.01
IUPAC Name2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid
SMILESCCc1nsc(SCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H9F3N2O2S2/c1-2-5-12-7(17-13-5)16-3-4(6(14)15)8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyDKAJETLWYQCTJE-UHFFFAOYSA-N
XLogP2.46
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid (CID 80997171) is 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is CCc1nsc(SCC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is DKAJETLWYQCTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S2/c1-2-5-12-7(17-13-5)16-3-4(6(14)15)8(9,10)11/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid?
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 286.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 80997171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).