5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

C19H18Cl2N2OS — CID 14675817

IUPAC5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(CSc2nc(-c3c(Cl)cccc3Cl)no2)cc1
InChIInChI=1S/C19H18Cl2N2OS/c1-19(2,3)13-9-7-12(8-10-13)11-25-18-22-17(23-24-18)16-14(20)5-4-6-15(16)21/h4-10H,11H2,1-3H3
InChIKeyXQTFFSCICLIXHH-UHFFFAOYSA-N
MW393.34 g/mol
LogP6.63
Rot. Bonds4

About 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole

5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole (PubChem CID 14675817) has the molecular formula C19H18Cl2N2OS and a molecular weight of 393.34 g/mol. Its IUPAC name is 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
PubChem CID14675817
Molecular FormulaC19H18Cl2N2OS
Molecular Weight393.34 g/mol
Exact Mass392.05
IUPAC Name5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole
SMILESCC(C)(C)c1ccc(CSc2nc(-c3c(Cl)cccc3Cl)no2)cc1
InChIInChI=1S/C19H18Cl2N2OS/c1-19(2,3)13-9-7-12(8-10-13)11-25-18-22-17(23-24-18)16-14(20)5-4-6-15(16)21/h4-10H,11H2,1-3H3
InChIKeyXQTFFSCICLIXHH-UHFFFAOYSA-N
XLogP6.63
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.34
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-Tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-thiadiazole
CID 14675878
3-(4-Tert-butylphenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2726201
3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide
CID 2743255
5-Benzylsulfanyl-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 8708183
5-[(4-Chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 8708206
5-[(2,4-Dichlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 8708233
5-[(2-Chlorophenyl)methylsulfanyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 8708248
5-{[3-(4-Chlorophenyl)prop-2-YN-1-YL]sulfanyl}-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17037335
N-[(2-Chlorophenyl)methyl]-2-({3-[4-(propan-2-YL)phenyl]-1,2,4-oxadiazol-5-YL}sulfanyl)acetamide
CID 20930023
3-(2-Chlorophenyl)-5-[(2,6-dichlorophenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 47091821
5-[(4-Methylphenyl)methylsulfanyl]-3-phenyl-1,2,4-oxadiazole
CID 101347539

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole (CID 14675817) is 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole is CC(C)(C)c1ccc(CSc2nc(-c3c(Cl)cccc3Cl)no2)cc1.
What is the InChIKey of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The InChIKey is XQTFFSCICLIXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2OS/c1-19(2,3)13-9-7-12(8-10-13)11-25-18-22-17(23-24-18)16-14(20)5-4-6-15(16)21/h4-10H,11H2,1-3H3.
What are the key properties of 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole has a molecular weight of 393.34 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylphenyl)methylsulfanyl]-3-(2,6-dichlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 14675817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).