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

C11H9BrFNOS — CID 103520270

IUPAC2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H9BrFNOS/c1-7-5-15-11(14-7)16-6-8-2-3-10(13)9(12)4-8/h2-5H,6H2,1H3
InChIKeyVKKSJYYINCSBSY-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.18
Rot. Bonds3

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

2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole (PubChem CID 103520270) has the molecular formula C11H9BrFNOS and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
PubChem CID103520270
Molecular FormulaC11H9BrFNOS
Molecular Weight302.17 g/mol
Exact Mass300.96
IUPAC Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H9BrFNOS/c1-7-5-15-11(14-7)16-6-8-2-3-10(13)9(12)4-8/h2-5H,6H2,1H3
InChIKeyVKKSJYYINCSBSY-UHFFFAOYSA-N
XLogP4.18
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole (CID 103520270) is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole is Cc1coc(SCc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The InChIKey is VKKSJYYINCSBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNOS/c1-7-5-15-11(14-7)16-6-8-2-3-10(13)9(12)4-8/h2-5H,6H2,1H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole has a molecular weight of 302.17 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 103520270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).