2,5-bis(sulfanyl)indazole-4-carboxylic acid

C8H6N2O2S2 — CID 152700830

IUPAC2,5-bis(sulfanyl)indazole-4-carboxylic acid
SMILESO=C(O)c1c(S)ccc2nn(S)cc12
InChIInChI=1S/C8H6N2O2S2/c11-8(12)7-4-3-10(14)9-5(4)1-2-6(7)13/h1-3,13-14H,(H,11,12)
InChIKeyZRNRTJYQWQNCDH-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.72
Rot. Bonds1

About 2,5-bis(sulfanyl)indazole-4-carboxylic acid

2,5-bis(sulfanyl)indazole-4-carboxylic acid (PubChem CID 152700830) has the molecular formula C8H6N2O2S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2,5-bis(sulfanyl)indazole-4-carboxylic acid.

Molecular Properties

Compound Name2,5-bis(sulfanyl)indazole-4-carboxylic acid
PubChem CID152700830
Molecular FormulaC8H6N2O2S2
Molecular Weight226.28 g/mol
Exact Mass225.99
IUPAC Name2,5-bis(sulfanyl)indazole-4-carboxylic acid
SMILESO=C(O)c1c(S)ccc2nn(S)cc12
InChIInChI=1S/C8H6N2O2S2/c11-8(12)7-4-3-10(14)9-5(4)1-2-6(7)13/h1-3,13-14H,(H,11,12)
InChIKeyZRNRTJYQWQNCDH-UHFFFAOYSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(sulfanyl)indazole-4-carboxylic acid?
The IUPAC name of 2,5-bis(sulfanyl)indazole-4-carboxylic acid (CID 152700830) is 2,5-bis(sulfanyl)indazole-4-carboxylic acid.
What is the SMILES notation for 2,5-bis(sulfanyl)indazole-4-carboxylic acid?
The canonical SMILES for 2,5-bis(sulfanyl)indazole-4-carboxylic acid is O=C(O)c1c(S)ccc2nn(S)cc12.
What is the InChIKey of 2,5-bis(sulfanyl)indazole-4-carboxylic acid?
The InChIKey is ZRNRTJYQWQNCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2S2/c11-8(12)7-4-3-10(14)9-5(4)1-2-6(7)13/h1-3,13-14H,(H,11,12).
What are the key properties of 2,5-bis(sulfanyl)indazole-4-carboxylic acid?
2,5-bis(sulfanyl)indazole-4-carboxylic acid has a molecular weight of 226.28 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(sulfanyl)indazole-4-carboxylic acid is sourced from PubChem (CID 152700830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).