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

C11H8BrFN2O3S — CID 107923673

IUPAC2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C11H8BrFN2O3S/c12-8-2-1-6(13)3-7(8)11-14-9(18-15-11)4-19-5-10(16)17/h1-3H,4-5H2,(H,16,17)
InChIKeySNSSLTOOEZSAEQ-UHFFFAOYSA-N
MW347.17 g/mol
LogP2.96
Rot. Bonds5

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

2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (PubChem CID 107923673) has the molecular formula C11H8BrFN2O3S and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
PubChem CID107923673
Molecular FormulaC11H8BrFN2O3S
Molecular Weight347.17 g/mol
Exact Mass345.94
IUPAC Name2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc(-c2cc(F)ccc2Br)no1
InChIInChI=1S/C11H8BrFN2O3S/c12-8-2-1-6(13)3-7(8)11-14-9(18-15-11)4-19-5-10(16)17/h1-3H,4-5H2,(H,16,17)
InChIKeySNSSLTOOEZSAEQ-UHFFFAOYSA-N
XLogP2.96
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid (CID 107923673) is 2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is O=C(O)CSCc1nc(-c2cc(F)ccc2Br)no1.
What is the InChIKey of 2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
The InChIKey is SNSSLTOOEZSAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O3S/c12-8-2-1-6(13)3-7(8)11-14-9(18-15-11)4-19-5-10(16)17/h1-3H,4-5H2,(H,16,17).
What are the key properties of 2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid?
2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid has a molecular weight of 347.17 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 107923673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).