2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

C12H11BrN2O3S — CID 114331132

IUPAC2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2noc(SCC(=O)O)n2)cc(C)c1Br
InChIInChI=1S/C12H11BrN2O3S/c1-6-3-8(4-7(2)10(6)13)11-14-12(18-15-11)19-5-9(16)17/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyDULNZGHBPMZYRD-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.29
Rot. Bonds4

About 2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid

2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (PubChem CID 114331132) has the molecular formula C12H11BrN2O3S and a molecular weight of 343.20 g/mol. Its IUPAC name is 2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
PubChem CID114331132
Molecular FormulaC12H11BrN2O3S
Molecular Weight343.20 g/mol
Exact Mass341.97
IUPAC Name2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
SMILESCc1cc(-c2noc(SCC(=O)O)n2)cc(C)c1Br
InChIInChI=1S/C12H11BrN2O3S/c1-6-3-8(4-7(2)10(6)13)11-14-12(18-15-11)19-5-9(16)17/h3-4H,5H2,1-2H3,(H,16,17)
InChIKeyDULNZGHBPMZYRD-UHFFFAOYSA-N
XLogP3.29
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[3-(4-Fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62955464
2-[[3-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62956164
2-[[3-[4-Bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62957572
2-[[3-(3-Bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 66425297
2-[[3-(3-Fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 81536470
2-[[3-(3-Bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 82803311
2-[[3-(3-Bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570814
2-[[3-(2-Bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 107282811
2-[[3-(2-Bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 107537425
2-[[3-(2-Bromo-3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 107540960
2-[[3-(2-Bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 107923673
2-[[3-(2-Bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 107924348

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid (CID 114331132) is 2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is Cc1cc(-c2noc(SCC(=O)O)n2)cc(C)c1Br.
What is the InChIKey of 2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is DULNZGHBPMZYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3S/c1-6-3-8(4-7(2)10(6)13)11-14-12(18-15-11)19-5-9(16)17/h3-4H,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid?
2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 343.20 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 114331132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).