3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole

C13H13FN2OS — CID 140890722

IUPAC3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole
SMILESCc1cc(F)ccc1-c1noc(C2CCCS2)n1
InChIInChI=1S/C13H13FN2OS/c1-8-7-9(14)4-5-10(8)12-15-13(17-16-12)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3
InChIKeyGIHFGWRXEDJQDY-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.75
Rot. Bonds2

About 3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole

3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole (PubChem CID 140890722) has the molecular formula C13H13FN2OS and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole
PubChem CID140890722
Molecular FormulaC13H13FN2OS
Molecular Weight264.32 g/mol
Exact Mass264.07
IUPAC Name3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole
SMILESCc1cc(F)ccc1-c1noc(C2CCCS2)n1
InChIInChI=1S/C13H13FN2OS/c1-8-7-9(14)4-5-10(8)12-15-13(17-16-12)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3
InChIKeyGIHFGWRXEDJQDY-UHFFFAOYSA-N
XLogP3.75
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Propanoic acid, 3-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-
CID 3046113
Propanoic acid, 2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, (+-)-
CID 3046115
Ethanamine, N,N-dimethyl-2-(((3-phenyl-1,2,4-oxadiazol-5-yl)methyl)thio)-, monohydrochloride
CID 3046125
3-(4-Fluorophenyl)-5-propyl-1,2,4-oxadiazole
CID 3582743
5-[(3,5-Difluorophenyl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 2740948
3-[3-(4-Fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 72019573
2-(cyclopentylthio)-1-[(R)-3-{[3-(o-tolyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperidyl]-1-ethanone
CID 100064963
5-(1-Methylethyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 89973839
N-methyl-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetamide
CID 38638993
5-[(3-Fluorophenyl)methylsulfinylmethyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 53521818
4-[(1S)-1-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]sulfonylbutanenitrile
CID 99832004
3-{[3-(2,4-Difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1lambda6-thiane-1,1-dione
CID 138995335

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole (CID 140890722) is 3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole is Cc1cc(F)ccc1-c1noc(C2CCCS2)n1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole?
The InChIKey is GIHFGWRXEDJQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c1-8-7-9(14)4-5-10(8)12-15-13(17-16-12)11-3-2-6-18-11/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole?
3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole has a molecular weight of 264.32 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-5-(thiolan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 140890722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).