5-bromo-3-prop-2-enyl-1-benzothiophene

C11H9BrS — CID 154710400

IUPAC5-bromo-3-prop-2-enyl-1-benzothiophene
SMILESC=CCc1csc2ccc(Br)cc12
InChIInChI=1S/C11H9BrS/c1-2-3-8-7-13-11-5-4-9(12)6-10(8)11/h2,4-7H,1,3H2
InChIKeyGRQIDFKWUABFIF-UHFFFAOYSA-N
MW253.16 g/mol
LogP4.39
Rot. Bonds2

About 5-bromo-3-prop-2-enyl-1-benzothiophene

5-bromo-3-prop-2-enyl-1-benzothiophene (PubChem CID 154710400) has the molecular formula C11H9BrS and a molecular weight of 253.16 g/mol. Its IUPAC name is 5-bromo-3-prop-2-enyl-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-3-prop-2-enyl-1-benzothiophene
PubChem CID154710400
Molecular FormulaC11H9BrS
Molecular Weight253.16 g/mol
Exact Mass251.96
IUPAC Name5-bromo-3-prop-2-enyl-1-benzothiophene
SMILESC=CCc1csc2ccc(Br)cc12
InChIInChI=1S/C11H9BrS/c1-2-3-8-7-13-11-5-4-9(12)6-10(8)11/h2,4-7H,1,3H2
InChIKeyGRQIDFKWUABFIF-UHFFFAOYSA-N
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.16
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-3-ethyl-1-benzothiophene
CID 11708535
(5-bromo-1-benzothiophen-3-yl)methyl-diethylazanium
CID 6947550
5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
CID 68984698
(5-bromo-1-benzothiophen-3-yl)methyl-(2-hydroxyethyl)-methylazanium
CID 6947090
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2-methylpropan-2-amine
CID 81049656
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine
CID 81048729
3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117120735
(5-bromo-1-benzothiophen-3-yl)methyl-ethyl-(2-hydroxyethyl)azanium
CID 6947057
4-bromo-2-fluoro-1-prop-2-enylbenzene
CID 24722089
6-prop-2-enylthieno[3,2-b]thiophene
CID 67089338
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
CID 11725534
8-bromobenzo[e][1]benzothiole
CID 821946

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-prop-2-enyl-1-benzothiophene?
The IUPAC name of 5-bromo-3-prop-2-enyl-1-benzothiophene (CID 154710400) is 5-bromo-3-prop-2-enyl-1-benzothiophene.
What is the SMILES notation for 5-bromo-3-prop-2-enyl-1-benzothiophene?
The canonical SMILES for 5-bromo-3-prop-2-enyl-1-benzothiophene is C=CCc1csc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-prop-2-enyl-1-benzothiophene?
The InChIKey is GRQIDFKWUABFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrS/c1-2-3-8-7-13-11-5-4-9(12)6-10(8)11/h2,4-7H,1,3H2.
What are the key properties of 5-bromo-3-prop-2-enyl-1-benzothiophene?
5-bromo-3-prop-2-enyl-1-benzothiophene has a molecular weight of 253.16 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-prop-2-enyl-1-benzothiophene is sourced from PubChem (CID 154710400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).