4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol

C15H11BrN2O2S — CID 136885829

IUPAC4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCSc1ccc(-c2noc(-c3cc(Br)ccc3O)n2)cc1
InChIInChI=1S/C15H11BrN2O2S/c1-21-11-5-2-9(3-6-11)14-17-15(20-18-14)12-8-10(16)4-7-13(12)19/h2-8,19H,1H3
InChIKeyJMSVPIHTDNATRJ-UHFFFAOYSA-N
MW363.24 g/mol
LogP4.59
Rot. Bonds3

About 4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol

4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 136885829) has the molecular formula C15H11BrN2O2S and a molecular weight of 363.24 g/mol. Its IUPAC name is 4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
PubChem CID136885829
Molecular FormulaC15H11BrN2O2S
Molecular Weight363.24 g/mol
Exact Mass361.97
IUPAC Name4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
SMILESCSc1ccc(-c2noc(-c3cc(Br)ccc3O)n2)cc1
InChIInChI=1S/C15H11BrN2O2S/c1-21-11-5-2-9(3-6-11)14-17-15(20-18-14)12-8-10(16)4-7-13(12)19/h2-8,19H,1H3
InChIKeyJMSVPIHTDNATRJ-UHFFFAOYSA-N
XLogP4.59
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809735
2-methyl-5-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106850093
4-bromo-2-[3-(3-fluoro-5-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885782
4-bromo-2-[3-(6-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701048
4-fluoro-2-[3-(4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 137011326
4-[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136716235
4-bromo-2-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701140
2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847232
2-methyl-6-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136673874
3-fluoro-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136790086
2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-4-fluorophenol
CID 137011333
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847320

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol (CID 136885829) is 4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol is CSc1ccc(-c2noc(-c3cc(Br)ccc3O)n2)cc1.
What is the InChIKey of 4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is JMSVPIHTDNATRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2O2S/c1-21-11-5-2-9(3-6-11)14-17-15(20-18-14)12-8-10(16)4-7-13(12)19/h2-8,19H,1H3.
What are the key properties of 4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol?
4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 363.24 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 136885829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).