2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid

C14H15BrN2O3S — CID 105354075

IUPAC2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1nc(-c2cccc(Br)c2)no1)C(=O)O
InChIInChI=1S/C14H15BrN2O3S/c1-8(2)12(14(18)19)21-7-11-16-13(17-20-11)9-4-3-5-10(15)6-9/h3-6,8,12H,7H2,1-2H3,(H,18,19)
InChIKeyIHPNUXXBQOOFNU-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.84
Rot. Bonds6

About 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid

2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid (PubChem CID 105354075) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid
PubChem CID105354075
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1nc(-c2cccc(Br)c2)no1)C(=O)O
InChIInChI=1S/C14H15BrN2O3S/c1-8(2)12(14(18)19)21-7-11-16-13(17-20-11)9-4-3-5-10(15)6-9/h3-6,8,12H,7H2,1-2H3,(H,18,19)
InChIKeyIHPNUXXBQOOFNU-UHFFFAOYSA-N
XLogP3.84
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 107773667
2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 132673739
3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81073510
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348158
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471110
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide
CID 50874702
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-prop-2-enylurea
CID 122151235
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl-cyclopropylamino]acetic acid
CID 60832913

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid (CID 105354075) is 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid is CC(C)C(SCc1nc(-c2cccc(Br)c2)no1)C(=O)O.
What is the InChIKey of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is IHPNUXXBQOOFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-8(2)12(14(18)19)21-7-11-16-13(17-20-11)9-4-3-5-10(15)6-9/h3-6,8,12H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid?
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 371.26 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).