(5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid

C9H8N2O3S — CID 59944372

IUPAC(5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid
SMILESO=S(O)Cc1noc(-c2ccccc2)n1
InChIInChI=1S/C9H8N2O3S/c12-15(13)6-8-10-9(14-11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)
InChIKeyACOXXXYRFSTRFY-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.46
Rot. Bonds3

About (5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid

(5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid (PubChem CID 59944372) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is (5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid.

Molecular Properties

Compound Name(5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid
PubChem CID59944372
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name(5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid
SMILESO=S(O)Cc1noc(-c2ccccc2)n1
InChIInChI=1S/C9H8N2O3S/c12-15(13)6-8-10-9(14-11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)
InChIKeyACOXXXYRFSTRFY-UHFFFAOYSA-N
XLogP1.46
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid?
The IUPAC name of (5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid (CID 59944372) is (5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid.
What is the SMILES notation for (5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid?
The canonical SMILES for (5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid is O=S(O)Cc1noc(-c2ccccc2)n1.
What is the InChIKey of (5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid?
The InChIKey is ACOXXXYRFSTRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c12-15(13)6-8-10-9(14-11-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13).
What are the key properties of (5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid?
(5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid has a molecular weight of 224.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2,4-oxadiazol-3-yl)methanesulfinic acid is sourced from PubChem (CID 59944372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).