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

C17H15BrN2O2S — CID 29385919

IUPAC2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1cccc(OCc2nnc(SCc3cccc(Br)c3)o2)c1
InChIInChI=1S/C17H15BrN2O2S/c1-12-4-2-7-15(8-12)21-10-16-19-20-17(22-16)23-11-13-5-3-6-14(18)9-13/h2-9H,10-11H2,1H3
InChIKeyPFAHHENQWHWPER-UHFFFAOYSA-N
MW391.29 g/mol
LogP5.01
Rot. Bonds6

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

2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole (PubChem CID 29385919) has the molecular formula C17H15BrN2O2S and a molecular weight of 391.29 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
PubChem CID29385919
Molecular FormulaC17H15BrN2O2S
Molecular Weight391.29 g/mol
Exact Mass390.00
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
SMILESCc1cccc(OCc2nnc(SCc3cccc(Br)c3)o2)c1
InChIInChI=1S/C17H15BrN2O2S/c1-12-4-2-7-15(8-12)21-10-16-19-20-17(22-16)23-11-13-5-3-6-14(18)9-13/h2-9H,10-11H2,1H3
InChIKeyPFAHHENQWHWPER-UHFFFAOYSA-N
XLogP5.01
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.29
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methylphenoxy)methyl]-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 84602632
methyl 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 51139460
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanamine
CID 39364627
2-[2-(4-methoxyphenyl)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602581
2-[[4-(difluoromethylsulfonyl)phenyl]methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 112802891
2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
CID 28563619
2-[(3-methylphenoxy)methyl]-5-(2-methylsulfonylethylsulfanyl)-1,3,4-oxadiazole
CID 51142859
2-(2,4-dichlorophenyl)-5-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 60583316
2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 126365502
N-(4-ethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612718
2-[2-(2-fluorophenoxy)ethylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 84602481
2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 864816

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole (CID 29385919) is 2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole is Cc1cccc(OCc2nnc(SCc3cccc(Br)c3)o2)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
The InChIKey is PFAHHENQWHWPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S/c1-12-4-2-7-15(8-12)21-10-16-19-20-17(22-16)23-11-13-5-3-6-14(18)9-13/h2-9H,10-11H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole?
2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole has a molecular weight of 391.29 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 29385919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).