2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole

C18H17BrN2O2S — CID 126365502

IUPAC2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1cccc(C)c1OCc1nnc(SCc2ccc(Br)cc2)o1
InChIInChI=1S/C18H17BrN2O2S/c1-12-4-3-5-13(2)17(12)22-10-16-20-21-18(23-16)24-11-14-6-8-15(19)9-7-14/h3-9H,10-11H2,1-2H3
InChIKeyAGLUENSCYZAVGM-UHFFFAOYSA-N
MW405.32 g/mol
LogP5.32
Rot. Bonds6

About 2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole

2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 126365502) has the molecular formula C18H17BrN2O2S and a molecular weight of 405.32 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID126365502
Molecular FormulaC18H17BrN2O2S
Molecular Weight405.32 g/mol
Exact Mass404.02
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1cccc(C)c1OCc1nnc(SCc2ccc(Br)cc2)o1
InChIInChI=1S/C18H17BrN2O2S/c1-12-4-3-5-13(2)17(12)22-10-16-20-21-18(23-16)24-11-14-6-8-15(19)9-7-14/h3-9H,10-11H2,1-2H3
InChIKeyAGLUENSCYZAVGM-UHFFFAOYSA-N
XLogP5.32
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.32
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 84602632
2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 29385919
2-[(2,6-dimethylphenoxy)methyl]-5-methyl-1,3,4-oxadiazole
CID 78906446
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060469
2-[(2-methylphenoxy)methyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 19060472
N-(4-bromo-2-propan-2-ylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1305577
N-(4-bromo-3-methylphenyl)-2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1301851
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 92644685
2-[(4-tert-butylphenyl)methylsulfanyl]-5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 52576949
2-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 862325
2-[(4-methylphenoxy)methyl]-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 47774160
2-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 19060518

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole (CID 126365502) is 2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole is Cc1cccc(C)c1OCc1nnc(SCc2ccc(Br)cc2)o1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is AGLUENSCYZAVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2S/c1-12-4-3-5-13(2)17(12)22-10-16-20-21-18(23-16)24-11-14-6-8-15(19)9-7-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole?
2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 405.32 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 126365502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).