2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole

C12H12BrNO2S — CID 106924339

IUPAC2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCOc1ccc(Br)c(CSc2nc(C)co2)c1
InChIInChI=1S/C12H12BrNO2S/c1-8-6-16-12(14-8)17-7-9-5-10(15-2)3-4-11(9)13/h3-6H,7H2,1-2H3
InChIKeyLOGOXIHFODYDDU-UHFFFAOYSA-N
MW314.20 g/mol
LogP4.05
Rot. Bonds4

About 2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole

2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole (PubChem CID 106924339) has the molecular formula C12H12BrNO2S and a molecular weight of 314.20 g/mol. Its IUPAC name is 2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole
PubChem CID106924339
Molecular FormulaC12H12BrNO2S
Molecular Weight314.20 g/mol
Exact Mass312.98
IUPAC Name2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCOc1ccc(Br)c(CSc2nc(C)co2)c1
InChIInChI=1S/C12H12BrNO2S/c1-8-6-16-12(14-8)17-7-9-5-10(15-2)3-4-11(9)13/h3-6H,7H2,1-2H3
InChIKeyLOGOXIHFODYDDU-UHFFFAOYSA-N
XLogP4.05
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 65326097
1-bromo-4-methoxy-2-[(3-methylphenyl)sulfanylmethyl]benzene
CID 65325949
1-bromo-4-methoxy-2-(3-methylbutan-2-ylsulfanylmethyl)benzene
CID 107754262
1-bromo-4-methoxy-2-[(4-methylsulfonylphenyl)sulfanylmethyl]benzene
CID 65326390
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]pyrazine
CID 65326391
1-(2,5-dimethoxyphenyl)-N-methyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106927797
1-bromo-2-[(2-chlorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65326046
1-(3-methoxyphenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 103520257
3-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-2-methylaniline
CID 79143942
5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 65322920
1-bromo-2-[(2,5-difluorophenyl)sulfanylmethyl]-4-methoxybenzene
CID 65325800
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 65327093

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole (CID 106924339) is 2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole is COc1ccc(Br)c(CSc2nc(C)co2)c1.
What is the InChIKey of 2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The InChIKey is LOGOXIHFODYDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO2S/c1-8-6-16-12(14-8)17-7-9-5-10(15-2)3-4-11(9)13/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole has a molecular weight of 314.20 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 106924339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).