4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

C13H12N2O2S — CID 83201600

IUPAC4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCc1ccccc1-c1noc(C2CSCC2=O)n1
InChIInChI=1S/C13H12N2O2S/c1-8-4-2-3-5-9(8)12-14-13(17-15-12)10-6-18-7-11(10)16/h2-5,10H,6-7H2,1H3
InChIKeyFYQIBSHFTSUDTD-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.44
Rot. Bonds2

About 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one

4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 83201600) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID83201600
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESCc1ccccc1-c1noc(C2CSCC2=O)n1
InChIInChI=1S/C13H12N2O2S/c1-8-4-2-3-5-9(8)12-14-13(17-15-12)10-6-18-7-11(10)16/h2-5,10H,6-7H2,1H3
InChIKeyFYQIBSHFTSUDTD-UHFFFAOYSA-N
XLogP2.44
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 83201600) is 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is Cc1ccccc1-c1noc(C2CSCC2=O)n1.
What is the InChIKey of 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is FYQIBSHFTSUDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-8-4-2-3-5-9(8)12-14-13(17-15-12)10-6-18-7-11(10)16/h2-5,10H,6-7H2,1H3.
What are the key properties of 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one has a molecular weight of 260.32 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 83201600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).