3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid

C8H12N2O2S2 — CID 65272452

IUPAC3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid
SMILESCCc1nsc(SCC(C)C(=O)O)n1
InChIInChI=1S/C8H12N2O2S2/c1-3-6-9-8(14-10-6)13-4-5(2)7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyQWEFBAHHKBSZCC-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.91
Rot. Bonds5

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

3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 65272452) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID65272452
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid
SMILESCCc1nsc(SCC(C)C(=O)O)n1
InChIInChI=1S/C8H12N2O2S2/c1-3-6-9-8(14-10-6)13-4-5(2)7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyQWEFBAHHKBSZCC-UHFFFAOYSA-N
XLogP1.91
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid (CID 65272452) is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid is CCc1nsc(SCC(C)C(=O)O)n1.
What is the InChIKey of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is QWEFBAHHKBSZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-3-6-9-8(14-10-6)13-4-5(2)7(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid?
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 232.33 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 65272452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).