3-(phenylsulfanylmethyl)-1,2,4-oxadiazole

C9H8N2OS — CID 20566322

IUPAC3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESc1ccc(SCc2ncon2)cc1
InChIInChI=1S/C9H8N2OS/c1-2-4-8(5-3-1)13-6-9-10-7-12-11-9/h1-5,7H,6H2
InChIKeyGWVFBPVCNCVLKG-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.36
Rot. Bonds3

About 3-(phenylsulfanylmethyl)-1,2,4-oxadiazole

3-(phenylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 20566322) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-(phenylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID20566322
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name3-(phenylsulfanylmethyl)-1,2,4-oxadiazole
SMILESc1ccc(SCc2ncon2)cc1
InChIInChI=1S/C9H8N2OS/c1-2-4-8(5-3-1)13-6-9-10-7-12-11-9/h1-5,7H,6H2
InChIKeyGWVFBPVCNCVLKG-UHFFFAOYSA-N
XLogP2.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(phenylsulfanylmethyl)-1,2,4-oxadiazole (CID 20566322) is 3-(phenylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(phenylsulfanylmethyl)-1,2,4-oxadiazole is c1ccc(SCc2ncon2)cc1.
What is the InChIKey of 3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is GWVFBPVCNCVLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-2-4-8(5-3-1)13-6-9-10-7-12-11-9/h1-5,7H,6H2.
What are the key properties of 3-(phenylsulfanylmethyl)-1,2,4-oxadiazole?
3-(phenylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 192.24 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 20566322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).