5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene

C13H9BrCl2S — CID 102836582

IUPAC5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene
SMILESClc1sc(C(Cl)C2Cc3ccccc32)cc1Br
InChIInChI=1S/C13H9BrCl2S/c14-10-6-11(17-13(10)16)12(15)9-5-7-3-1-2-4-8(7)9/h1-4,6,9,12H,5H2
InChIKeyDHAUDFVSZXPPKK-UHFFFAOYSA-N
MW348.09 g/mol
LogP5.78
Rot. Bonds2

About 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene

5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene (PubChem CID 102836582) has the molecular formula C13H9BrCl2S and a molecular weight of 348.09 g/mol. Its IUPAC name is 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene.

Molecular Properties

Compound Name5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene
PubChem CID102836582
Molecular FormulaC13H9BrCl2S
Molecular Weight348.09 g/mol
Exact Mass345.90
IUPAC Name5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene
SMILESClc1sc(C(Cl)C2Cc3ccccc32)cc1Br
InChIInChI=1S/C13H9BrCl2S/c14-10-6-11(17-13(10)16)12(15)9-5-7-3-1-2-4-8(7)9/h1-4,6,9,12H,5H2
InChIKeyDHAUDFVSZXPPKK-UHFFFAOYSA-N
XLogP5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.09
LogP ≤ 55.78
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-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene?
The IUPAC name of 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene (CID 102836582) is 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene.
What is the SMILES notation for 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene?
The canonical SMILES for 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene is Clc1sc(C(Cl)C2Cc3ccccc32)cc1Br.
What is the InChIKey of 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene?
The InChIKey is DHAUDFVSZXPPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2S/c14-10-6-11(17-13(10)16)12(15)9-5-7-3-1-2-4-8(7)9/h1-4,6,9,12H,5H2.
What are the key properties of 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene?
5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene has a molecular weight of 348.09 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-3-bromo-2-chlorothiophene is sourced from PubChem (CID 102836582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).