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

C14H15BrN2O2S — CID 66144889

IUPAC2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C14H15BrN2O2S/c1-3-11(18)9(2)14-16-13(17-19-14)8-20-12-7-5-4-6-10(12)15/h4-7,9H,3,8H2,1-2H3
InChIKeySVXPKPUQENIUQL-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.21
Rot. Bonds6

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

2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one (PubChem CID 66144889) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one.

Molecular Properties

Compound Name2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
PubChem CID66144889
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(CSc2ccccc2Br)no1
InChIInChI=1S/C14H15BrN2O2S/c1-3-11(18)9(2)14-16-13(17-19-14)8-20-12-7-5-4-6-10(12)15/h4-7,9H,3,8H2,1-2H3
InChIKeySVXPKPUQENIUQL-UHFFFAOYSA-N
XLogP4.21
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 66099302
ethyl 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79482113
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 66142750
(1S)-1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565432
3-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66096157
3-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 66155280
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65138258
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344563
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 81085700
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66143335
1-[3-[(2-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66153347
1-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 81086384

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
The IUPAC name of 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one (CID 66144889) is 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one.
What is the SMILES notation for 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
The canonical SMILES for 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one is CCC(=O)C(C)c1nc(CSc2ccccc2Br)no1.
What is the InChIKey of 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
The InChIKey is SVXPKPUQENIUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-3-11(18)9(2)14-16-13(17-19-14)8-20-12-7-5-4-6-10(12)15/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one?
2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one has a molecular weight of 355.26 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-3-one is sourced from PubChem (CID 66144889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).