5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid

C5H4N2O3S2 — CID 117214792

IUPAC5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid
SMILESCSC(=O)c1snnc1C(=O)O
InChIInChI=1S/C5H4N2O3S2/c1-11-5(10)3-2(4(8)9)6-7-12-3/h1H3,(H,8,9)
InChIKeyBDAVOVOCZJLLCR-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.74
Rot. Bonds2

About 5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid

5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid (PubChem CID 117214792) has the molecular formula C5H4N2O3S2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid
PubChem CID117214792
Molecular FormulaC5H4N2O3S2
Molecular Weight204.23 g/mol
Exact Mass203.97
IUPAC Name5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid
SMILESCSC(=O)c1snnc1C(=O)O
InChIInChI=1S/C5H4N2O3S2/c1-11-5(10)3-2(4(8)9)6-7-12-3/h1H3,(H,8,9)
InChIKeyBDAVOVOCZJLLCR-UHFFFAOYSA-N
XLogP0.74
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.74
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-methylsulfanylcarbonylthiadiazole-4-carboxylic acid?
The IUPAC name of 5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid (CID 117214792) is 5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid?
The canonical SMILES for 5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid is CSC(=O)c1snnc1C(=O)O.
What is the InChIKey of 5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid?
The InChIKey is BDAVOVOCZJLLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O3S2/c1-11-5(10)3-2(4(8)9)6-7-12-3/h1H3,(H,8,9).
What are the key properties of 5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid?
5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid has a molecular weight of 204.23 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanylcarbonylthiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).