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

C8H12N2O2S2 — CID 81229428

IUPAC2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid
SMILESCCc1nsc(SC(C)(C)C(=O)O)n1
InChIInChI=1S/C8H12N2O2S2/c1-4-5-9-7(14-10-5)13-8(2,3)6(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyCFYNCAANEOUPLF-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.06
Rot. Bonds4

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

2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid (PubChem CID 81229428) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid
PubChem CID81229428
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid
SMILESCCc1nsc(SC(C)(C)C(=O)O)n1
InChIInChI=1S/C8H12N2O2S2/c1-4-5-9-7(14-10-5)13-8(2,3)6(11)12/h4H2,1-3H3,(H,11,12)
InChIKeyCFYNCAANEOUPLF-UHFFFAOYSA-N
XLogP2.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid (CID 81229428) is 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid is CCc1nsc(SC(C)(C)C(=O)O)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid?
The InChIKey is CFYNCAANEOUPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-4-5-9-7(14-10-5)13-8(2,3)6(11)12/h4H2,1-3H3,(H,11,12).
What are the key properties of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid?
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid has a molecular weight of 232.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81229428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).