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

C7H7F3N2O2S2 — CID 114449576

IUPAC2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C7H7F3N2O2S2/c1-6(2,4(13)14)16-5-12-11-3(15-5)7(8,9)10/h1-2H3,(H,13,14)
InChIKeyLOTSPKCDEKNUFT-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.51
Rot. Bonds3

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

2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 114449576) has the molecular formula C7H7F3N2O2S2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID114449576
Molecular FormulaC7H7F3N2O2S2
Molecular Weight272.27 g/mol
Exact Mass271.99
IUPAC Name2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
SMILESCC(C)(Sc1nnc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C7H7F3N2O2S2/c1-6(2,4(13)14)16-5-12-11-3(15-5)7(8,9)10/h1-2H3,(H,13,14)
InChIKeyLOTSPKCDEKNUFT-UHFFFAOYSA-N
XLogP2.51
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid (CID 114449576) is 2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nnc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is LOTSPKCDEKNUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S2/c1-6(2,4(13)14)16-5-12-11-3(15-5)7(8,9)10/h1-2H3,(H,13,14).
What are the key properties of 2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid?
2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 272.27 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 114449576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).