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

C8H11N3O2S2 — CID 82901429

IUPAC4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid
SMILESCc1nsc(N2CCSCC2C(=O)O)n1
InChIInChI=1S/C8H11N3O2S2/c1-5-9-8(15-10-5)11-2-3-14-4-6(11)7(12)13/h6H,2-4H2,1H3,(H,12,13)
InChIKeyWKKYALUTQXHMAZ-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.85
Rot. Bonds2

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

4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid (PubChem CID 82901429) has the molecular formula C8H11N3O2S2 and a molecular weight of 245.33 g/mol. Its IUPAC name is 4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid
PubChem CID82901429
Molecular FormulaC8H11N3O2S2
Molecular Weight245.33 g/mol
Exact Mass245.03
IUPAC Name4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid
SMILESCc1nsc(N2CCSCC2C(=O)O)n1
InChIInChI=1S/C8H11N3O2S2/c1-5-9-8(15-10-5)11-2-3-14-4-6(11)7(12)13/h6H,2-4H2,1H3,(H,12,13)
InChIKeyWKKYALUTQXHMAZ-UHFFFAOYSA-N
XLogP0.85
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid (CID 82901429) is 4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid is Cc1nsc(N2CCSCC2C(=O)O)n1.
What is the InChIKey of 4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
The InChIKey is WKKYALUTQXHMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S2/c1-5-9-8(15-10-5)11-2-3-14-4-6(11)7(12)13/h6H,2-4H2,1H3,(H,12,13).
What are the key properties of 4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid?
4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid has a molecular weight of 245.33 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-1,2,4-thiadiazol-5-yl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82901429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).