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

C7H9N3O2S2 — CID 82904738

IUPAC4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1c1ncns1
InChIInChI=1S/C7H9N3O2S2/c11-6(12)5-3-13-2-1-10(5)7-8-4-9-14-7/h4-5H,1-3H2,(H,11,12)
InChIKeyHUFFZYLBYIDLFR-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.54
Rot. Bonds2

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

4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid (PubChem CID 82904738) has the molecular formula C7H9N3O2S2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid
PubChem CID82904738
Molecular FormulaC7H9N3O2S2
Molecular Weight231.30 g/mol
Exact Mass231.01
IUPAC Name4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1c1ncns1
InChIInChI=1S/C7H9N3O2S2/c11-6(12)5-3-13-2-1-10(5)7-8-4-9-14-7/h4-5H,1-3H2,(H,11,12)
InChIKeyHUFFZYLBYIDLFR-UHFFFAOYSA-N
XLogP0.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid (CID 82904738) is 4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1c1ncns1.
What is the InChIKey of 4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
The InChIKey is HUFFZYLBYIDLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S2/c11-6(12)5-3-13-2-1-10(5)7-8-4-9-14-7/h4-5H,1-3H2,(H,11,12).
What are the key properties of 4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid has a molecular weight of 231.30 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).