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

C17H12BrClS — CID 81129045

IUPAC3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene
SMILESClC(c1csc2c(Br)cccc12)C1Cc2ccccc21
InChIInChI=1S/C17H12BrClS/c18-15-7-3-6-12-14(9-20-17(12)15)16(19)13-8-10-4-1-2-5-11(10)13/h1-7,9,13,16H,8H2
InChIKeyYKGAPBMMLMSOQA-UHFFFAOYSA-N
MW363.71 g/mol
LogP6.28
Rot. Bonds2

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

3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene (PubChem CID 81129045) has the molecular formula C17H12BrClS and a molecular weight of 363.71 g/mol. Its IUPAC name is 3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene.

Molecular Properties

Compound Name3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene
PubChem CID81129045
Molecular FormulaC17H12BrClS
Molecular Weight363.71 g/mol
Exact Mass361.95
IUPAC Name3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene
SMILESClC(c1csc2c(Br)cccc12)C1Cc2ccccc21
InChIInChI=1S/C17H12BrClS/c18-15-7-3-6-12-14(9-20-17(12)15)16(19)13-8-10-4-1-2-5-11(10)13/h1-7,9,13,16H,8H2
InChIKeyYKGAPBMMLMSOQA-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.71
LogP ≤ 56.28
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 3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene?
The IUPAC name of 3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene (CID 81129045) is 3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene.
What is the SMILES notation for 3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene?
The canonical SMILES for 3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene is ClC(c1csc2c(Br)cccc12)C1Cc2ccccc21.
What is the InChIKey of 3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene?
The InChIKey is YKGAPBMMLMSOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClS/c18-15-7-3-6-12-14(9-20-17(12)15)16(19)13-8-10-4-1-2-5-11(10)13/h1-7,9,13,16H,8H2.
What are the key properties of 3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene?
3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene has a molecular weight of 363.71 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(chloro)methyl]-7-bromo-1-benzothiophene is sourced from PubChem (CID 81129045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).