5-sulfanylcarbonylthiadiazole-4-carboxylic acid

C4H2N2O3S2 — CID 117214799

IUPAC5-sulfanylcarbonylthiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1C(=O)S
InChIInChI=1S/C4H2N2O3S2/c7-3(8)1-2(4(9)10)11-6-5-1/h(H,7,8)(H,9,10)
InChIKeyAMHYAVQTZDWBAE-UHFFFAOYSA-N
MW190.20 g/mol
LogP0.31
Rot. Bonds2

About 5-sulfanylcarbonylthiadiazole-4-carboxylic acid

5-sulfanylcarbonylthiadiazole-4-carboxylic acid (PubChem CID 117214799) has the molecular formula C4H2N2O3S2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 5-sulfanylcarbonylthiadiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-sulfanylcarbonylthiadiazole-4-carboxylic acid
PubChem CID117214799
Molecular FormulaC4H2N2O3S2
Molecular Weight190.20 g/mol
Exact Mass189.95
IUPAC Name5-sulfanylcarbonylthiadiazole-4-carboxylic acid
SMILESO=C(O)c1nnsc1C(=O)S
InChIInChI=1S/C4H2N2O3S2/c7-3(8)1-2(4(9)10)11-6-5-1/h(H,7,8)(H,9,10)
InChIKeyAMHYAVQTZDWBAE-UHFFFAOYSA-N
XLogP0.31
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-1,2,3-thiadiazole-4-carboxylic acid
CID 551372
5-(Trifluoromethyl)-1,2,3-thiadiazole-4-carboxylic acid
CID 82398507
1,2,3-Thiadiazole-4,5-dicarboxylic acid
CID 21814085
5-Formylthiadiazole-4-carboxylic acid
CID 123546808
Terbium;thiadiazole-4,5-dicarboxylic acid
CID 174773992
CID 174822773
CID 174822773
5-(Sulfanylmethyl)thiadiazole-4-carboxylic acid
CID 117214607
5-Carbamoylthiadiazole-4-carboxylic acid
CID 117214722
5-(Methoxycarbonyl)-1,2,3-thiadiazole-4-carboxylic acid
CID 117214791
5-Methylsulfanylcarbonylthiadiazole-4-carboxylic acid
CID 117214792
5-Ethylsulfanylcarbonylthiadiazole-4-carboxylic acid
CID 117214794
5-Propan-2-ylsulfanylcarbonylthiadiazole-4-carboxylic acid
CID 117214797

Frequently Asked Questions

What is the IUPAC name of 5-sulfanylcarbonylthiadiazole-4-carboxylic acid?
The IUPAC name of 5-sulfanylcarbonylthiadiazole-4-carboxylic acid (CID 117214799) is 5-sulfanylcarbonylthiadiazole-4-carboxylic acid.
What is the SMILES notation for 5-sulfanylcarbonylthiadiazole-4-carboxylic acid?
The canonical SMILES for 5-sulfanylcarbonylthiadiazole-4-carboxylic acid is O=C(O)c1nnsc1C(=O)S.
What is the InChIKey of 5-sulfanylcarbonylthiadiazole-4-carboxylic acid?
The InChIKey is AMHYAVQTZDWBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2O3S2/c7-3(8)1-2(4(9)10)11-6-5-1/h(H,7,8)(H,9,10).
What are the key properties of 5-sulfanylcarbonylthiadiazole-4-carboxylic acid?
5-sulfanylcarbonylthiadiazole-4-carboxylic acid has a molecular weight of 190.20 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylcarbonylthiadiazole-4-carboxylic acid is sourced from PubChem (CID 117214799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).