3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole

C16H22N2OS — CID 55544576

IUPAC3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole
SMILESCc1ccc(SC(C)c2nc(C(C)(C)C)no2)c(C)c1
InChIInChI=1S/C16H22N2OS/c1-10-7-8-13(11(2)9-10)20-12(3)14-17-15(18-19-14)16(4,5)6/h7-9,12H,1-6H3
InChIKeyROYLOQKESDTHTE-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.84
Rot. Bonds3

About 3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole

3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole (PubChem CID 55544576) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole
PubChem CID55544576
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole
SMILESCc1ccc(SC(C)c2nc(C(C)(C)C)no2)c(C)c1
InChIInChI=1S/C16H22N2OS/c1-10-7-8-13(11(2)9-10)20-12(3)14-17-15(18-19-14)16(4,5)6/h7-9,12H,1-6H3
InChIKeyROYLOQKESDTHTE-UHFFFAOYSA-N
XLogP4.84
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Methylphenyl)-5-[(phenylthio)methyl]-1,2,4-oxadiazole
CID 894807
5-{[(4-Methylphenyl)thio]methyl}-3-phenyl-1,2,4-oxadiazole
CID 974709
5-{1-[(4-Methylphenyl)thio]ethyl}-3-phenyl-1,2,4-oxadiazole
CID 2977853
3-Ethyl-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 45870020
N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 47034347
3-[(2,4-Dimethylphenyl)sulfonylmethyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 45826130
3-Tert-butyl-5-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole
CID 44482537
2-(3-Tert-butyl-1,2,4-oxadiazol-5-yl)propan-2-yl-dihydroxy-[4-(trifluoromethyl)phenyl]-lambda4-sulfane
CID 58057133
5-Tert-butyl-3-[2-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]-1,2,4-oxadiazole
CID 66662609
3-Tert-butyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-1,2,4-oxadiazole
CID 68047065
3-Cyclohexyl-5-[2-[4-(trifluoromethyl)phenyl]sulfanylpropan-2-yl]-1,2,4-oxadiazole
CID 68047072
3-(4-Benzylsulfanyl-3-methylphenyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 135370321

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole (CID 55544576) is 3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole is Cc1ccc(SC(C)c2nc(C(C)(C)C)no2)c(C)c1.
What is the InChIKey of 3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole?
The InChIKey is ROYLOQKESDTHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-10-7-8-13(11(2)9-10)20-12(3)14-17-15(18-19-14)16(4,5)6/h7-9,12H,1-6H3.
What are the key properties of 3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole?
3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole has a molecular weight of 290.43 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[1-(2,4-dimethylphenyl)sulfanylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 55544576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).