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

C11H8BrF2NOS — CID 106270298

IUPAC2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2c(F)ccc(Br)c2F)n1
InChIInChI=1S/C11H8BrF2NOS/c1-6-4-16-11(15-6)17-5-7-9(13)3-2-8(12)10(7)14/h2-4H,5H2,1H3
InChIKeyFUKCFZXRPMADKS-UHFFFAOYSA-N
MW320.16 g/mol
LogP4.32
Rot. Bonds3

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

2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole (PubChem CID 106270298) has the molecular formula C11H8BrF2NOS and a molecular weight of 320.16 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
PubChem CID106270298
Molecular FormulaC11H8BrF2NOS
Molecular Weight320.16 g/mol
Exact Mass318.95
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2c(F)ccc(Br)c2F)n1
InChIInChI=1S/C11H8BrF2NOS/c1-6-4-16-11(15-6)17-5-7-9(13)3-2-8(12)10(7)14/h2-4H,5H2,1H3
InChIKeyFUKCFZXRPMADKS-UHFFFAOYSA-N
XLogP4.32
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-Bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 60436690
2-[(3-Bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 60522873
2-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 99825618
4-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520148
4-Fluoro-3-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 103520157
2-[(3-Bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520173
2-[(2-Bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520217
2-[(3-Bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520270
2-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520278
2-[(3-Bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 103729098
2-[(3-Bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106270300
3-Fluoro-5-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]benzonitrile
CID 106922531

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole (CID 106270298) is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole is Cc1coc(SCc2c(F)ccc(Br)c2F)n1.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The InChIKey is FUKCFZXRPMADKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NOS/c1-6-4-16-11(15-6)17-5-7-9(13)3-2-8(12)10(7)14/h2-4H,5H2,1H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole has a molecular weight of 320.16 g/mol, XLogP of 4.32, 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-methyl-1,3-oxazole is sourced from PubChem (CID 106270298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).