4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid

C9H13N3O2S2 — CID 82904653

IUPAC4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid
SMILESCCc1nsc(N2CCSCC2C(=O)O)n1
InChIInChI=1S/C9H13N3O2S2/c1-2-7-10-9(16-11-7)12-3-4-15-5-6(12)8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyCKJTUFFMWYHEKU-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.11
Rot. Bonds3

About 4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid

4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid (PubChem CID 82904653) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid
PubChem CID82904653
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Name4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid
SMILESCCc1nsc(N2CCSCC2C(=O)O)n1
InChIInChI=1S/C9H13N3O2S2/c1-2-7-10-9(16-11-7)12-3-4-15-5-6(12)8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyCKJTUFFMWYHEKU-UHFFFAOYSA-N
XLogP1.11
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid (CID 82904653) is 4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid is CCc1nsc(N2CCSCC2C(=O)O)n1.
What is the InChIKey of 4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
The InChIKey is CKJTUFFMWYHEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-2-7-10-9(16-11-7)12-3-4-15-5-6(12)8(13)14/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid has a molecular weight of 259.36 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).