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

C11H9BrFNOS — CID 103520278

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2ccc(Br)cc2F)n1
InChIInChI=1S/C11H9BrFNOS/c1-7-5-15-11(14-7)16-6-8-2-3-9(12)4-10(8)13/h2-5H,6H2,1H3
InChIKeyBKYLCWXAUPZRSB-UHFFFAOYSA-N
MW302.17 g/mol
LogP4.18
Rot. Bonds3

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

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole (PubChem CID 103520278) has the molecular formula C11H9BrFNOS and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
PubChem CID103520278
Molecular FormulaC11H9BrFNOS
Molecular Weight302.17 g/mol
Exact Mass300.96
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
SMILESCc1coc(SCc2ccc(Br)cc2F)n1
InChIInChI=1S/C11H9BrFNOS/c1-7-5-15-11(14-7)16-6-8-2-3-9(12)4-10(8)13/h2-5H,6H2,1H3
InChIKeyBKYLCWXAUPZRSB-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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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-[(3-Bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 103729098
2-[(3-Bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106270298
2-[(3-Bromo-2,6-difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106270300
2-(3-Fluorophenyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]ethanamine
CID 106921967

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole (CID 103520278) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole is Cc1coc(SCc2ccc(Br)cc2F)n1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
The InChIKey is BKYLCWXAUPZRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNOS/c1-7-5-15-11(14-7)16-6-8-2-3-9(12)4-10(8)13/h2-5H,6H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole?
2-[(4-bromo-2-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-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole is sourced from PubChem (CID 103520278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).