1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene

C10H8Br3FOS — CID 18725415

IUPAC1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene
SMILESCSc1c(F)cc(OCC=C(Br)Br)cc1Br
InChIInChI=1S/C10H8Br3FOS/c1-16-10-7(11)4-6(5-8(10)14)15-3-2-9(12)13/h2,4-5H,3H2,1H3
InChIKeyCOUYEEMEXUIINW-UHFFFAOYSA-N
MW434.95 g/mol
LogP5.32
Rot. Bonds4

About 1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene

1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene (PubChem CID 18725415) has the molecular formula C10H8Br3FOS and a molecular weight of 434.95 g/mol. Its IUPAC name is 1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene
PubChem CID18725415
Molecular FormulaC10H8Br3FOS
Molecular Weight434.95 g/mol
Exact Mass431.78
IUPAC Name1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene
SMILESCSc1c(F)cc(OCC=C(Br)Br)cc1Br
InChIInChI=1S/C10H8Br3FOS/c1-16-10-7(11)4-6(5-8(10)14)15-3-2-9(12)13/h2,4-5H,3H2,1H3
InChIKeyCOUYEEMEXUIINW-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene?
The IUPAC name of 1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene (CID 18725415) is 1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene is CSc1c(F)cc(OCC=C(Br)Br)cc1Br.
What is the InChIKey of 1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene?
The InChIKey is COUYEEMEXUIINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Br3FOS/c1-16-10-7(11)4-6(5-8(10)14)15-3-2-9(12)13/h2,4-5H,3H2,1H3.
What are the key properties of 1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene?
1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene has a molecular weight of 434.95 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(3,3-dibromoprop-2-enoxy)-3-fluoro-2-methylsulfanylbenzene is sourced from PubChem (CID 18725415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).