3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole

C16H12Br2N2OS2 — CID 20566315

IUPAC3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESBrc1ccc(SCc2noc(CSc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C16H12Br2N2OS2/c17-11-1-5-13(6-2-11)22-9-15-19-16(21-20-15)10-23-14-7-3-12(18)4-8-14/h1-8H,9-10H2
InChIKeyQJCKJLCMOMPIBS-UHFFFAOYSA-N
MW472.23 g/mol
LogP6.18
Rot. Bonds6

About 3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole

3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 20566315) has the molecular formula C16H12Br2N2OS2 and a molecular weight of 472.23 g/mol. Its IUPAC name is 3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID20566315
Molecular FormulaC16H12Br2N2OS2
Molecular Weight472.23 g/mol
Exact Mass469.88
IUPAC Name3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESBrc1ccc(SCc2noc(CSc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C16H12Br2N2OS2/c17-11-1-5-13(6-2-11)22-9-15-19-16(21-20-15)10-23-14-7-3-12(18)4-8-14/h1-8H,9-10H2
InChIKeyQJCKJLCMOMPIBS-UHFFFAOYSA-N
XLogP6.18
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.23
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 66037079
6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 66039208
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66039933
N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 66039692
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylbutan-2-amine
CID 66054352
3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66039444
5-(chloromethyl)-3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566316
3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 895252
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901690
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66038974
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565413

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 20566315) is 3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole is Brc1ccc(SCc2noc(CSc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is QJCKJLCMOMPIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2OS2/c17-11-1-5-13(6-2-11)22-9-15-19-16(21-20-15)10-23-14-7-3-12(18)4-8-14/h1-8H,9-10H2.
What are the key properties of 3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole?
3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 472.23 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 20566315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).