2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

C12H10BrF2NOS — CID 106270300

IUPAC2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2c(F)ccc(Br)c2F)oc1C
InChIInChI=1S/C12H10BrF2NOS/c1-6-7(2)17-12(16-6)18-5-8-10(14)4-3-9(13)11(8)15/h3-4H,5H2,1-2H3
InChIKeyUUYHBAPSQDGRAG-UHFFFAOYSA-N
MW334.19 g/mol
LogP4.62
Rot. Bonds3

About 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 106270300) has the molecular formula C12H10BrF2NOS and a molecular weight of 334.19 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
PubChem CID106270300
Molecular FormulaC12H10BrF2NOS
Molecular Weight334.19 g/mol
Exact Mass332.96
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2c(F)ccc(Br)c2F)oc1C
InChIInChI=1S/C12H10BrF2NOS/c1-6-7(2)17-12(16-6)18-5-8-10(14)4-3-9(13)11(8)15/h3-4H,5H2,1-2H3
InChIKeyUUYHBAPSQDGRAG-UHFFFAOYSA-N
XLogP4.62
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (CID 106270300) is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(SCc2c(F)ccc(Br)c2F)oc1C.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is UUYHBAPSQDGRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NOS/c1-6-7(2)17-12(16-6)18-5-8-10(14)4-3-9(13)11(8)15/h3-4H,5H2,1-2H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 334.19 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 106270300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).