4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

C14H16N2O2S — CID 83201298

IUPAC4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCCc1ccc(-c2noc(C3CSCC3O)n2)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-9-3-5-10(6-4-9)13-15-14(18-16-13)11-7-19-8-12(11)17/h3-6,11-12,17H,2,7-8H2,1H3
InChIKeyAEWHWPJRNOBTKM-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.49
Rot. Bonds3

About 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol

4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (PubChem CID 83201298) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.

Molecular Properties

Compound Name4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
PubChem CID83201298
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
SMILESCCc1ccc(-c2noc(C3CSCC3O)n2)cc1
InChIInChI=1S/C14H16N2O2S/c1-2-9-3-5-10(6-4-9)13-15-14(18-16-13)11-7-19-8-12(11)17/h3-6,11-12,17H,2,7-8H2,1H3
InChIKeyAEWHWPJRNOBTKM-UHFFFAOYSA-N
XLogP2.49
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 106850005
4-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-ol
CID 83191804
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201040
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201224
4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201686
4-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83200794
4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol
CID 83201685
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylthiolan-3-amine
CID 83191954
4-[3-(4-ethylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106850054
3-(4-ethylphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 43627431
3-(4-ethylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104971418
3-(4-ethylphenyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole;hydrochloride
CID 119999990

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The IUPAC name of 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol (CID 83201298) is 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol.
What is the SMILES notation for 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The canonical SMILES for 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is CCc1ccc(-c2noc(C3CSCC3O)n2)cc1.
What is the InChIKey of 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
The InChIKey is AEWHWPJRNOBTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-9-3-5-10(6-4-9)13-15-14(18-16-13)11-7-19-8-12(11)17/h3-6,11-12,17H,2,7-8H2,1H3.
What are the key properties of 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol?
4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol has a molecular weight of 276.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-ol is sourced from PubChem (CID 83201298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).