1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene

C8H8BrFOS — CID 86717249

IUPAC1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene
SMILESCOc1cc(SC)c(F)cc1Br
InChIInChI=1S/C8H8BrFOS/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4H,1-2H3
InChIKeyIBSWGNLPTNDNIN-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.32
Rot. Bonds2

About 1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene

1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene (PubChem CID 86717249) has the molecular formula C8H8BrFOS and a molecular weight of 251.12 g/mol. Its IUPAC name is 1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene
PubChem CID86717249
Molecular FormulaC8H8BrFOS
Molecular Weight251.12 g/mol
Exact Mass249.95
IUPAC Name1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene
SMILESCOc1cc(SC)c(F)cc1Br
InChIInChI=1S/C8H8BrFOS/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4H,1-2H3
InChIKeyIBSWGNLPTNDNIN-UHFFFAOYSA-N
XLogP3.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene?
The IUPAC name of 1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene (CID 86717249) is 1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene is COc1cc(SC)c(F)cc1Br.
What is the InChIKey of 1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene?
The InChIKey is IBSWGNLPTNDNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrFOS/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4H,1-2H3.
What are the key properties of 1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene?
1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene has a molecular weight of 251.12 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-fluoro-2-methoxy-4-methylsulfanylbenzene is sourced from PubChem (CID 86717249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).