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

C15H11BrN2OS — CID 54095590

IUPAC3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
SMILESBrc1ccc(SCc2noc(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H11BrN2OS/c16-12-6-8-13(9-7-12)20-10-14-17-15(19-18-14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyMWWGDCQUYNXGHI-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.79
Rot. Bonds4

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

3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 54095590) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID54095590
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC Name3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
SMILESBrc1ccc(SCc2noc(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H11BrN2OS/c16-12-6-8-13(9-7-12)20-10-14-17-15(19-18-14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyMWWGDCQUYNXGHI-UHFFFAOYSA-N
XLogP4.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole (CID 54095590) is 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole is Brc1ccc(SCc2noc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is MWWGDCQUYNXGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c16-12-6-8-13(9-7-12)20-10-14-17-15(19-18-14)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 347.24 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 54095590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).