4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid

C10H8N2O3S — CID 28782065

IUPAC4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SCc2ncon2)cc1
InChIInChI=1S/C10H8N2O3S/c13-10(14)7-1-3-8(4-2-7)16-5-9-11-6-15-12-9/h1-4,6H,5H2,(H,13,14)
InChIKeyJIYYFEIOSOZOBE-UHFFFAOYSA-N
MW236.25 g/mol
LogP2.06
Rot. Bonds4

About 4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid

4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid (PubChem CID 28782065) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid
PubChem CID28782065
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(SCc2ncon2)cc1
InChIInChI=1S/C10H8N2O3S/c13-10(14)7-1-3-8(4-2-7)16-5-9-11-6-15-12-9/h1-4,6H,5H2,(H,13,14)
InChIKeyJIYYFEIOSOZOBE-UHFFFAOYSA-N
XLogP2.06
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid (CID 28782065) is 4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccc(SCc2ncon2)cc1.
What is the InChIKey of 4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid?
The InChIKey is JIYYFEIOSOZOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c13-10(14)7-1-3-8(4-2-7)16-5-9-11-6-15-12-9/h1-4,6H,5H2,(H,13,14).
What are the key properties of 4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid?
4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid has a molecular weight of 236.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-oxadiazol-3-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 28782065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).