1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone

C14H14N2O2S — CID 80639242

IUPAC1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESO=C(Cc1nc(C2CCCS2)no1)c1ccccc1
InChIInChI=1S/C14H14N2O2S/c17-11(10-5-2-1-3-6-10)9-13-15-14(16-18-13)12-7-4-8-19-12/h1-3,5-6,12H,4,7-9H2
InChIKeyGKQKCQHPVOCPAG-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.06
Rot. Bonds4

About 1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone

1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone (PubChem CID 80639242) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
PubChem CID80639242
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone
SMILESO=C(Cc1nc(C2CCCS2)no1)c1ccccc1
InChIInChI=1S/C14H14N2O2S/c17-11(10-5-2-1-3-6-10)9-13-15-14(16-18-13)12-7-4-8-19-12/h1-3,5-6,12H,4,7-9H2
InChIKeyGKQKCQHPVOCPAG-UHFFFAOYSA-N
XLogP3.06
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740996
2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 65334732
2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080477
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 115337494
[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 80620872
3,3-dimethyl-4-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 80620918
2-[2-[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273796
2-[1-[[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]acetic acid
CID 80620158
1-[[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 80620335
2-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 80620615
5-(2,3-dihydro-1H-indol-3-ylmethyl)-3-(thiolan-2-yl)-1,2,4-oxadiazole
CID 80620238
N-[2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 80620623

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone?
The IUPAC name of 1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone (CID 80639242) is 1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone.
What is the SMILES notation for 1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone?
The canonical SMILES for 1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone is O=C(Cc1nc(C2CCCS2)no1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone?
The InChIKey is GKQKCQHPVOCPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-11(10-5-2-1-3-6-10)9-13-15-14(16-18-13)12-7-4-8-19-12/h1-3,5-6,12H,4,7-9H2.
What are the key properties of 1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone?
1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone has a molecular weight of 274.34 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[3-(thiolan-2-yl)-1,2,4-oxadiazol-5-yl]ethanone is sourced from PubChem (CID 80639242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).