3-oxido-5-phenylthiadiazol-3-ium

C8H6N2OS — CID 15554904

IUPAC3-oxido-5-phenylthiadiazol-3-ium
SMILES[O-][n+]1cc(-c2ccccc2)sn1
InChIInChI=1S/C8H6N2OS/c11-10-6-8(12-9-10)7-4-2-1-3-5-7/h1-6H
InChIKeyRFYUXDQXSBVFPI-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.44
Rot. Bonds1

About 3-oxido-5-phenylthiadiazol-3-ium

3-oxido-5-phenylthiadiazol-3-ium (PubChem CID 15554904) has the molecular formula C8H6N2OS and a molecular weight of 178.22 g/mol. Its IUPAC name is 3-oxido-5-phenylthiadiazol-3-ium.

Molecular Properties

Compound Name3-oxido-5-phenylthiadiazol-3-ium
PubChem CID15554904
Molecular FormulaC8H6N2OS
Molecular Weight178.22 g/mol
Exact Mass178.02
IUPAC Name3-oxido-5-phenylthiadiazol-3-ium
SMILES[O-][n+]1cc(-c2ccccc2)sn1
InChIInChI=1S/C8H6N2OS/c11-10-6-8(12-9-10)7-4-2-1-3-5-7/h1-6H
InChIKeyRFYUXDQXSBVFPI-UHFFFAOYSA-N
XLogP1.44
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.44
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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Related Compounds

3-oxido-5-phenylthiatriazol-3-ium
CID 533869
1-oxido-4-phenyltriazin-1-ium
CID 70616854
2-methyl-5-phenyl-1,2-thiazol-2-ium perchlorate
CID 13434473
5-phenylpyrimidine-2-carbaldehyde
CID 83915148
5-phenylthiadiazol-3-ium
CID 173263194
azulene;sulfuric acid
CID 172847947
1,1'-biphenyl;λ2-stannane;dihydrochloride
CID 173025942
azulene;phosphane
CID 175448344
benzene;tris(1,1'-biphenyl)
CID 162155747
ethane;3-methyl-5-phenyl-1,2-thiazole
CID 142845689
4-oxido-3-phenyl-1,2,4-thiadiazol-4-ium-5-carbonitrile
CID 15394763
2-oxido-3,4-diphenyl-1,2,5-thiadiazol-2-ium
CID 23279319

Frequently Asked Questions

What is the IUPAC name of 3-oxido-5-phenylthiadiazol-3-ium?
The IUPAC name of 3-oxido-5-phenylthiadiazol-3-ium (CID 15554904) is 3-oxido-5-phenylthiadiazol-3-ium.
What is the SMILES notation for 3-oxido-5-phenylthiadiazol-3-ium?
The canonical SMILES for 3-oxido-5-phenylthiadiazol-3-ium is [O-][n+]1cc(-c2ccccc2)sn1.
What is the InChIKey of 3-oxido-5-phenylthiadiazol-3-ium?
The InChIKey is RFYUXDQXSBVFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS/c11-10-6-8(12-9-10)7-4-2-1-3-5-7/h1-6H.
What are the key properties of 3-oxido-5-phenylthiadiazol-3-ium?
3-oxido-5-phenylthiadiazol-3-ium has a molecular weight of 178.22 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-5-phenylthiadiazol-3-ium is sourced from PubChem (CID 15554904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).