5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid

C6H6N2O3S2 — CID 117214794

IUPAC5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid
SMILESCCSC(=O)c1snnc1C(=O)O
InChIInChI=1S/C6H6N2O3S2/c1-2-12-6(11)4-3(5(9)10)7-8-13-4/h2H2,1H3,(H,9,10)
InChIKeySRJMZHVQSUQMAN-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.13
Rot. Bonds3

About 5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid

5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid (PubChem CID 117214794) has the molecular formula C6H6N2O3S2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid
PubChem CID117214794
Molecular FormulaC6H6N2O3S2
Molecular Weight218.26 g/mol
Exact Mass217.98
IUPAC Name5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid
SMILESCCSC(=O)c1snnc1C(=O)O
InChIInChI=1S/C6H6N2O3S2/c1-2-12-6(11)4-3(5(9)10)7-8-13-4/h2H2,1H3,(H,9,10)
InChIKeySRJMZHVQSUQMAN-UHFFFAOYSA-N
XLogP1.13
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.13
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-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid?
The IUPAC name of 5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid (CID 117214794) is 5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid?
The canonical SMILES for 5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid is CCSC(=O)c1snnc1C(=O)O.
What is the InChIKey of 5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid?
The InChIKey is SRJMZHVQSUQMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O3S2/c1-2-12-6(11)4-3(5(9)10)7-8-13-4/h2H2,1H3,(H,9,10).
What are the key properties of 5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid?
5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanylcarbonylthiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).