3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine

C13H14BrN3O2S — CID 66039920

IUPAC3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine
SMILESBrc1ccc(SCc2noc(C3COCCN3)n2)cc1
InChIInChI=1S/C13H14BrN3O2S/c14-9-1-3-10(4-2-9)20-8-12-16-13(19-17-12)11-7-18-6-5-15-11/h1-4,11,15H,5-8H2
InChIKeyPXGXUFGABKDESY-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.79
Rot. Bonds4

About 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine

3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine (PubChem CID 66039920) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine.

Molecular Properties

Compound Name3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine
PubChem CID66039920
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine
SMILESBrc1ccc(SCc2noc(C3COCCN3)n2)cc1
InChIInChI=1S/C13H14BrN3O2S/c14-9-1-3-10(4-2-9)20-8-12-16-13(19-17-12)11-7-18-6-5-15-11/h1-4,11,15H,5-8H2
InChIKeyPXGXUFGABKDESY-UHFFFAOYSA-N
XLogP2.79
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 66056524
cis-(1S,3R)-3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 106323426
3-[(4-methylphenyl)sulfanylmethyl]-5-thiomorpholin-3-yl-1,2,4-oxadiazole
CID 82904775
3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
3-[5-(phenylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 103971493
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590
5-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 114351036
3-(3-phenyl-1,2,4-oxadiazol-5-yl)morpholine;hydrochloride
CID 91663021
(5S)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911372
(3R,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104912402
3-[(4-bromophenyl)sulfanylmethyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole
CID 66039444
(3S,5R)-5-[3-[(4-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 106812849

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine?
The IUPAC name of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine (CID 66039920) is 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine.
What is the SMILES notation for 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine?
The canonical SMILES for 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine is Brc1ccc(SCc2noc(C3COCCN3)n2)cc1.
What is the InChIKey of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine?
The InChIKey is PXGXUFGABKDESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c14-9-1-3-10(4-2-9)20-8-12-16-13(19-17-12)11-7-18-6-5-15-11/h1-4,11,15H,5-8H2.
What are the key properties of 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine?
3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine has a molecular weight of 356.25 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]morpholine is sourced from PubChem (CID 66039920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).