3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid

C6H5F3N2O2S2 — CID 80997490

IUPAC3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSc1nncs1)C(F)(F)F
InChIInChI=1S/C6H5F3N2O2S2/c7-6(8,9)3(4(12)13)1-14-5-11-10-2-15-5/h2-3H,1H2,(H,12,13)
InChIKeyGDEUTPIYKWQOTD-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.89
Rot. Bonds4

About 3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid

3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid (PubChem CID 80997490) has the molecular formula C6H5F3N2O2S2 and a molecular weight of 258.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid
PubChem CID80997490
Molecular FormulaC6H5F3N2O2S2
Molecular Weight258.25 g/mol
Exact Mass257.97
IUPAC Name3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSc1nncs1)C(F)(F)F
InChIInChI=1S/C6H5F3N2O2S2/c7-6(8,9)3(4(12)13)1-14-5-11-10-2-15-5/h2-3H,1H2,(H,12,13)
InChIKeyGDEUTPIYKWQOTD-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3,4-Thiadiazol-2-ylsulfanyl)propanoic acid
CID 16788783
4,4,4-Trifluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoic acid
CID 63099106
3,3,3-Trifluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]propanoic acid
CID 115382628
2,2-Difluoro-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
CID 165466473
3-(1,3,4-Thiadiazol-2-ylsulfanyl)propanoic acid
CID 12885433
(2R)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
CID 30104271
(2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
CID 30104275
2-Methyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
CID 43538130
2,2-Dimethyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
CID 79629330

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid (CID 80997490) is 3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid is O=C(O)C(CSc1nncs1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid?
The InChIKey is GDEUTPIYKWQOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O2S2/c7-6(8,9)3(4(12)13)1-14-5-11-10-2-15-5/h2-3H,1H2,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid?
3,3,3-trifluoro-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid has a molecular weight of 258.25 g/mol, XLogP of 1.89, 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-(1,3,4-thiadiazol-2-ylsulfanylmethyl)propanoic acid is sourced from PubChem (CID 80997490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).