4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one

C13H11BrN2O2S — CID 83201113

IUPAC4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESO=C1CSCC1c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H11BrN2O2S/c14-10-4-2-1-3-8(10)5-12-15-13(18-16-12)9-6-19-7-11(9)17/h1-4,9H,5-7H2
InChIKeyYNPMFXWESAURQZ-UHFFFAOYSA-N
MW339.21 g/mol
LogP2.82
Rot. Bonds3

About 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one

4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one (PubChem CID 83201113) has the molecular formula C13H11BrN2O2S and a molecular weight of 339.21 g/mol. Its IUPAC name is 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one.

Molecular Properties

Compound Name4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one
PubChem CID83201113
Molecular FormulaC13H11BrN2O2S
Molecular Weight339.21 g/mol
Exact Mass337.97
IUPAC Name4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one
SMILESO=C1CSCC1c1nc(Cc2ccccc2Br)no1
InChIInChI=1S/C13H11BrN2O2S/c14-10-4-2-1-3-8(10)5-12-15-13(18-16-12)9-6-19-7-11(9)17/h1-4,9H,5-7H2
InChIKeyYNPMFXWESAURQZ-UHFFFAOYSA-N
XLogP2.82
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200610
4-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201117
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201211
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201600
(3R,5S)-5-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 104911225
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835195
2-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63345144
2-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 55203356
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83200939
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylcyclopropane-1-carbonitrile
CID 106524600
1-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 63344609
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191782

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The IUPAC name of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one (CID 83201113) is 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one.
What is the SMILES notation for 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The canonical SMILES for 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one is O=C1CSCC1c1nc(Cc2ccccc2Br)no1.
What is the InChIKey of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one?
The InChIKey is YNPMFXWESAURQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2S/c14-10-4-2-1-3-8(10)5-12-15-13(18-16-12)9-6-19-7-11(9)17/h1-4,9H,5-7H2.
What are the key properties of 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one?
4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one has a molecular weight of 339.21 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]thiolan-3-one is sourced from PubChem (CID 83201113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).