3-oxidothiadiazol-3-ium

C2H2N2OS — CID 22758308

IUPAC3-oxidothiadiazol-3-ium
SMILES[O-][n+]1ccsn1
InChIInChI=1S/C2H2N2OS/c5-4-1-2-6-3-4/h1-2H
InChIKeyHSJJXTWHLBRKKA-UHFFFAOYSA-N
MW102.12 g/mol
LogP-0.22
Rot. Bonds

About 3-oxidothiadiazol-3-ium

3-oxidothiadiazol-3-ium (PubChem CID 22758308) has the molecular formula C2H2N2OS and a molecular weight of 102.12 g/mol. Its IUPAC name is 3-oxidothiadiazol-3-ium.

Molecular Properties

Compound Name3-oxidothiadiazol-3-ium
PubChem CID22758308
Molecular FormulaC2H2N2OS
Molecular Weight102.12 g/mol
Exact Mass101.99
IUPAC Name3-oxidothiadiazol-3-ium
SMILES[O-][n+]1ccsn1
InChIInChI=1S/C2H2N2OS/c5-4-1-2-6-3-4/h1-2H
InChIKeyHSJJXTWHLBRKKA-UHFFFAOYSA-N
XLogP-0.22
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.12
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxidothiadiazol-3-ium?
The IUPAC name of 3-oxidothiadiazol-3-ium (CID 22758308) is 3-oxidothiadiazol-3-ium.
What is the SMILES notation for 3-oxidothiadiazol-3-ium?
The canonical SMILES for 3-oxidothiadiazol-3-ium is [O-][n+]1ccsn1.
What is the InChIKey of 3-oxidothiadiazol-3-ium?
The InChIKey is HSJJXTWHLBRKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N2OS/c5-4-1-2-6-3-4/h1-2H.
What are the key properties of 3-oxidothiadiazol-3-ium?
3-oxidothiadiazol-3-ium has a molecular weight of 102.12 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxidothiadiazol-3-ium is sourced from PubChem (CID 22758308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).