4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene

C11H13BrS — CID 89418851

IUPAC4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene
SMILESC=Cc1cc(Br)ccc1SC(C)C
InChIInChI=1S/C11H13BrS/c1-4-9-7-10(12)5-6-11(9)13-8(2)3/h4-8H,1H2,2-3H3
InChIKeyGLHVSJUQAACQHL-UHFFFAOYSA-N
MW257.20 g/mol
LogP4.59
Rot. Bonds3

About 4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene

4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene (PubChem CID 89418851) has the molecular formula C11H13BrS and a molecular weight of 257.20 g/mol. Its IUPAC name is 4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene
PubChem CID89418851
Molecular FormulaC11H13BrS
Molecular Weight257.20 g/mol
Exact Mass255.99
IUPAC Name4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene
SMILESC=Cc1cc(Br)ccc1SC(C)C
InChIInChI=1S/C11H13BrS/c1-4-9-7-10(12)5-6-11(9)13-8(2)3/h4-8H,1H2,2-3H3
InChIKeyGLHVSJUQAACQHL-UHFFFAOYSA-N
XLogP4.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene?
The IUPAC name of 4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene (CID 89418851) is 4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene?
The canonical SMILES for 4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene is C=Cc1cc(Br)ccc1SC(C)C.
What is the InChIKey of 4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene?
The InChIKey is GLHVSJUQAACQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrS/c1-4-9-7-10(12)5-6-11(9)13-8(2)3/h4-8H,1H2,2-3H3.
What are the key properties of 4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene?
4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene has a molecular weight of 257.20 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethenyl-1-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 89418851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).