3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid

C8H6N2O3S — CID 68526616

IUPAC3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid
SMILESO=S(O)c1cccc(-c2ncon2)c1
InChIInChI=1S/C8H6N2O3S/c11-14(12)7-3-1-2-6(4-7)8-9-5-13-10-8/h1-5H,(H,11,12)
InChIKeyODJGMEBXAOJHCU-UHFFFAOYSA-N
MW210.21 g/mol
LogP1.32
Rot. Bonds2

About 3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid

3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid (PubChem CID 68526616) has the molecular formula C8H6N2O3S and a molecular weight of 210.21 g/mol. Its IUPAC name is 3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid.

Molecular Properties

Compound Name3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid
PubChem CID68526616
Molecular FormulaC8H6N2O3S
Molecular Weight210.21 g/mol
Exact Mass210.01
IUPAC Name3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid
SMILESO=S(O)c1cccc(-c2ncon2)c1
InChIInChI=1S/C8H6N2O3S/c11-14(12)7-3-1-2-6(4-7)8-9-5-13-10-8/h1-5H,(H,11,12)
InChIKeyODJGMEBXAOJHCU-UHFFFAOYSA-N
XLogP1.32
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid?
The IUPAC name of 3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid (CID 68526616) is 3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid.
What is the SMILES notation for 3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid?
The canonical SMILES for 3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid is O=S(O)c1cccc(-c2ncon2)c1.
What is the InChIKey of 3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid?
The InChIKey is ODJGMEBXAOJHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O3S/c11-14(12)7-3-1-2-6(4-7)8-9-5-13-10-8/h1-5H,(H,11,12).
What are the key properties of 3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid?
3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid has a molecular weight of 210.21 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-oxadiazol-3-yl)benzenesulfinic acid is sourced from PubChem (CID 68526616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).