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

C7H7F3N2O2S2 — CID 107304559

IUPAC2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid
SMILESCC(CSc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C7H7F3N2O2S2/c1-3(4(13)14)2-15-6-11-5(12-16-6)7(8,9)10/h3H,2H2,1H3,(H,13,14)
InChIKeyXKZCDJFBBKOOBC-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.37
Rot. Bonds4

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

2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid (PubChem CID 107304559) has the molecular formula C7H7F3N2O2S2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid
PubChem CID107304559
Molecular FormulaC7H7F3N2O2S2
Molecular Weight272.27 g/mol
Exact Mass271.99
IUPAC Name2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid
SMILESCC(CSc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C7H7F3N2O2S2/c1-3(4(13)14)2-15-6-11-5(12-16-6)7(8,9)10/h3H,2H2,1H3,(H,13,14)
InChIKeyXKZCDJFBBKOOBC-UHFFFAOYSA-N
XLogP2.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid (CID 107304559) is 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid is CC(CSc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid?
The InChIKey is XKZCDJFBBKOOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S2/c1-3(4(13)14)2-15-6-11-5(12-16-6)7(8,9)10/h3H,2H2,1H3,(H,13,14).
What are the key properties of 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid?
2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid has a molecular weight of 272.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 107304559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).