2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

C12H11BrFNOS — CID 60522873

IUPAC2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2ccc(F)c(Br)c2)oc1C
InChIInChI=1S/C12H11BrFNOS/c1-7-8(2)16-12(15-7)17-6-9-3-4-11(14)10(13)5-9/h3-5H,6H2,1-2H3
InChIKeyFGLIUKZMKIPDJF-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.49
Rot. Bonds3

About 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 60522873) has the molecular formula C12H11BrFNOS and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
PubChem CID60522873
Molecular FormulaC12H11BrFNOS
Molecular Weight316.20 g/mol
Exact Mass314.97
IUPAC Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2ccc(F)c(Br)c2)oc1C
InChIInChI=1S/C12H11BrFNOS/c1-7-8(2)16-12(15-7)17-6-9-3-4-11(14)10(13)5-9/h3-5H,6H2,1-2H3
InChIKeyFGLIUKZMKIPDJF-UHFFFAOYSA-N
XLogP4.49
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.49
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]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (CID 60522873) is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(SCc2ccc(F)c(Br)c2)oc1C.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is FGLIUKZMKIPDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNOS/c1-7-8(2)16-12(15-7)17-6-9-3-4-11(14)10(13)5-9/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 316.20 g/mol, XLogP of 4.49, 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]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 60522873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).