3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole

C9H9BrN2O4S — CID 99827655

IUPAC3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(-c2ccc(Br)o2)no1)S(C)(=O)=O
InChIInChI=1S/C9H9BrN2O4S/c1-5(17(2,13)14)9-11-8(12-16-9)6-3-4-7(10)15-6/h3-5H,1-2H3/t5-/m0/s1
InChIKeyXPIMIIHIALZPQA-YFKPBYRVSA-N
MW321.15 g/mol
LogP2.20
Rot. Bonds3

About 3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole

3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole (PubChem CID 99827655) has the molecular formula C9H9BrN2O4S and a molecular weight of 321.15 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole
PubChem CID99827655
Molecular FormulaC9H9BrN2O4S
Molecular Weight321.15 g/mol
Exact Mass319.95
IUPAC Name3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole
SMILESC[C@@H](c1nc(-c2ccc(Br)o2)no1)S(C)(=O)=O
InChIInChI=1S/C9H9BrN2O4S/c1-5(17(2,13)14)9-11-8(12-16-9)6-3-4-7(10)15-6/h3-5H,1-2H3/t5-/m0/s1
InChIKeyXPIMIIHIALZPQA-YFKPBYRVSA-N
XLogP2.20
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]aniline
CID 113422241
3-(4-ethylphenyl)-5-[(1R)-1-methylsulfonylethyl]-1,2,4-oxadiazole
CID 99827635
(2S)-2-amino-N-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylbutanamide;hydrochloride
CID 120842220
3-(5-bromofuran-2-yl)-5-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,4-oxadiazole
CID 138007040
4-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyridin-2-one
CID 71924986
1-[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104521857
3-ethyl-5-(1-methylsulfonylethyl)-1,2,4-oxadiazole
CID 131201821
3-[[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2,5-dione
CID 154786154
5-(5-bromofuran-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 888395
[5-(1-methylsulfonylethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 102660464
3-[3-(5-bromofuran-2-yl)-1,2,4-oxadiazol-5-yl]thiolane 1,1-dioxide
CID 71980978
2-(5-bromofuran-2-yl)-4-chloro-6-propan-2-ylpyrimidine
CID 43557769

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole (CID 99827655) is 3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole is C[C@@H](c1nc(-c2ccc(Br)o2)no1)S(C)(=O)=O.
What is the InChIKey of 3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole?
The InChIKey is XPIMIIHIALZPQA-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9BrN2O4S/c1-5(17(2,13)14)9-11-8(12-16-9)6-3-4-7(10)15-6/h3-5H,1-2H3/t5-/m0/s1.
What are the key properties of 3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole?
3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole has a molecular weight of 321.15 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-5-[(1S)-1-methylsulfonylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 99827655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).