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

C8H12N2O3S2 — CID 103224340

IUPAC2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid
SMILESCCc1nsc(SC(COC)C(=O)O)n1
InChIInChI=1S/C8H12N2O3S2/c1-3-6-9-8(15-10-6)14-5(4-13-2)7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyBNQXGADJYDWHLI-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.29
Rot. Bonds6

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

2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid (PubChem CID 103224340) has the molecular formula C8H12N2O3S2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid
PubChem CID103224340
Molecular FormulaC8H12N2O3S2
Molecular Weight248.33 g/mol
Exact Mass248.03
IUPAC Name2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid
SMILESCCc1nsc(SC(COC)C(=O)O)n1
InChIInChI=1S/C8H12N2O3S2/c1-3-6-9-8(15-10-6)14-5(4-13-2)7(11)12/h5H,3-4H2,1-2H3,(H,11,12)
InChIKeyBNQXGADJYDWHLI-UHFFFAOYSA-N
XLogP1.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid?
The IUPAC name of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid (CID 103224340) is 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid is CCc1nsc(SC(COC)C(=O)O)n1.
What is the InChIKey of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid?
The InChIKey is BNQXGADJYDWHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S2/c1-3-6-9-8(15-10-6)14-5(4-13-2)7(11)12/h5H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid?
2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid has a molecular weight of 248.33 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-3-methoxypropanoic acid is sourced from PubChem (CID 103224340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).