5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid

C7H8N2O3S2 — CID 117214797

IUPAC5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid
SMILESCC(C)SC(=O)c1snnc1C(=O)O
InChIInChI=1S/C7H8N2O3S2/c1-3(2)13-7(12)5-4(6(10)11)8-9-14-5/h3H,1-2H3,(H,10,11)
InChIKeyHWKNXWKHXUYVEQ-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.52
Rot. Bonds3

About 5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid

5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid (PubChem CID 117214797) has the molecular formula C7H8N2O3S2 and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid
PubChem CID117214797
Molecular FormulaC7H8N2O3S2
Molecular Weight232.29 g/mol
Exact Mass232.00
IUPAC Name5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid
SMILESCC(C)SC(=O)c1snnc1C(=O)O
InChIInChI=1S/C7H8N2O3S2/c1-3(2)13-7(12)5-4(6(10)11)8-9-14-5/h3H,1-2H3,(H,10,11)
InChIKeyHWKNXWKHXUYVEQ-UHFFFAOYSA-N
XLogP1.52
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid?
The IUPAC name of 5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid (CID 117214797) is 5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid?
The canonical SMILES for 5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid is CC(C)SC(=O)c1snnc1C(=O)O.
What is the InChIKey of 5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid?
The InChIKey is HWKNXWKHXUYVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S2/c1-3(2)13-7(12)5-4(6(10)11)8-9-14-5/h3H,1-2H3,(H,10,11).
What are the key properties of 5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid?
5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid has a molecular weight of 232.29 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).