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

C7H7F3N2O2S2 — CID 80997172

IUPAC3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid
SMILESCc1nsc(SCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O2S2/c1-3-11-6(16-12-3)15-2-4(5(13)14)7(8,9)10/h4H,2H2,1H3,(H,13,14)
InChIKeyIABOLAQRJWQXAG-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.20
Rot. Bonds4

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

3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid (PubChem CID 80997172) has the molecular formula C7H7F3N2O2S2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid
PubChem CID80997172
Molecular FormulaC7H7F3N2O2S2
Molecular Weight272.27 g/mol
Exact Mass271.99
IUPAC Name3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid
SMILESCc1nsc(SCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C7H7F3N2O2S2/c1-3-11-6(16-12-3)15-2-4(5(13)14)7(8,9)10/h4H,2H2,1H3,(H,13,14)
InChIKeyIABOLAQRJWQXAG-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid (CID 80997172) is 3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid is Cc1nsc(SCC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid?
The InChIKey is IABOLAQRJWQXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S2/c1-3-11-6(16-12-3)15-2-4(5(13)14)7(8,9)10/h4H,2H2,1H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid?
3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid has a molecular weight of 272.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]propanoic acid is sourced from PubChem (CID 80997172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).