5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene

C11H10BrClS — CID 130914446

IUPAC5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene
SMILESCCc1c(CCl)sc2ccc(Br)cc12
InChIInChI=1S/C11H10BrClS/c1-2-8-9-5-7(12)3-4-10(9)14-11(8)6-13/h3-5H,2,6H2,1H3
InChIKeyIBNHKYFPKGIFTL-UHFFFAOYSA-N
MW289.63 g/mol
LogP4.97
Rot. Bonds2

About 5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene

5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene (PubChem CID 130914446) has the molecular formula C11H10BrClS and a molecular weight of 289.63 g/mol. Its IUPAC name is 5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene
PubChem CID130914446
Molecular FormulaC11H10BrClS
Molecular Weight289.63 g/mol
Exact Mass287.94
IUPAC Name5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene
SMILESCCc1c(CCl)sc2ccc(Br)cc12
InChIInChI=1S/C11H10BrClS/c1-2-8-9-5-7(12)3-4-10(9)14-11(8)6-13/h3-5H,2,6H2,1H3
InChIKeyIBNHKYFPKGIFTL-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.63
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene?
The IUPAC name of 5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene (CID 130914446) is 5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene.
What is the SMILES notation for 5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene?
The canonical SMILES for 5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene is CCc1c(CCl)sc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene?
The InChIKey is IBNHKYFPKGIFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClS/c1-2-8-9-5-7(12)3-4-10(9)14-11(8)6-13/h3-5H,2,6H2,1H3.
What are the key properties of 5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene?
5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene has a molecular weight of 289.63 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene is sourced from PubChem (CID 130914446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).