2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole

C21H23BrN2OS — CID 3960712

IUPAC2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cc(C(C)(C)C)cc(C)c1CSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C21H23BrN2OS/c1-13-10-15(21(3,4)5)11-14(2)17(13)12-26-20-24-23-19(25-20)16-8-6-7-9-18(16)22/h6-11H,12H2,1-5H3
InChIKeyIHLGYALCMZOSTR-UHFFFAOYSA-N
MW431.40 g/mol
LogP6.71
Rot. Bonds4

About 2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 3960712) has the molecular formula C21H23BrN2OS and a molecular weight of 431.40 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID3960712
Molecular FormulaC21H23BrN2OS
Molecular Weight431.40 g/mol
Exact Mass430.07
IUPAC Name2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cc(C(C)(C)C)cc(C)c1CSc1nnc(-c2ccccc2Br)o1
InChIInChI=1S/C21H23BrN2OS/c1-13-10-15(21(3,4)5)11-14(2)17(13)12-26-20-24-23-19(25-20)16-8-6-7-9-18(16)22/h6-11H,12H2,1-5H3
InChIKeyIHLGYALCMZOSTR-UHFFFAOYSA-N
XLogP6.71
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromophenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 29183417
2-(2-bromophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-oxadiazole
CID 56734291
2-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenol
CID 856412
2-(2-bromophenyl)-5-tert-butyl-1,3,4-oxadiazole
CID 55028952
methyl 4-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 5125290
1-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropan-2-amine
CID 66229712
2-(2-bromophenyl)-5-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 16571829
ethyl N-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]carbamate
CID 3957367
2-[2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 5243208
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 4841884
2-phenyl-5-[[2,4,6-trimethyl-3,5-bis[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 139079587
2-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1115849

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 3960712) is 2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1cc(C(C)(C)C)cc(C)c1CSc1nnc(-c2ccccc2Br)o1.
What is the InChIKey of 2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is IHLGYALCMZOSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2OS/c1-13-10-15(21(3,4)5)11-14(2)17(13)12-26-20-24-23-19(25-20)16-8-6-7-9-18(16)22/h6-11H,12H2,1-5H3.
What are the key properties of 2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 431.40 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 3960712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).