7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene

C17H22Br2S — CID 81146415

IUPAC7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene
SMILESCC(CC(Br)c1csc2c(Br)cccc12)CC(C)(C)C
InChIInChI=1S/C17H22Br2S/c1-11(9-17(2,3)4)8-15(19)13-10-20-16-12(13)6-5-7-14(16)18/h5-7,10-11,15H,8-9H2,1-4H3
InChIKeyAXSJDQMWYAADKJ-UHFFFAOYSA-N
MW418.24 g/mol
LogP7.56
Rot. Bonds4

About 7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene

7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene (PubChem CID 81146415) has the molecular formula C17H22Br2S and a molecular weight of 418.24 g/mol. Its IUPAC name is 7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene
PubChem CID81146415
Molecular FormulaC17H22Br2S
Molecular Weight418.24 g/mol
Exact Mass415.98
IUPAC Name7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene
SMILESCC(CC(Br)c1csc2c(Br)cccc12)CC(C)(C)C
InChIInChI=1S/C17H22Br2S/c1-11(9-17(2,3)4)8-15(19)13-10-20-16-12(13)6-5-7-14(16)18/h5-7,10-11,15H,8-9H2,1-4H3
InChIKeyAXSJDQMWYAADKJ-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.24
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene
CID 81146687
1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
CID 81153135
5-amino-5-(7-bromo-1-benzothiophen-3-yl)-3,3-dimethylpentanamide
CID 81141780
7-bromo-3-[1-bromo-2-(3-bromophenyl)ethyl]-1-benzothiophene
CID 81147610
7-bromo-3-(1-bromo-2-cyclobutylethyl)-1-benzothiophene
CID 103165984
7-bromo-3-[1-bromo-2-(2-fluorophenyl)ethyl]-1-benzothiophene
CID 81147108
7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene
CID 81147613
1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 81142217
7-bromo-3-[bromo-(5-bromothiophen-3-yl)methyl]-1-benzothiophene
CID 114021677
1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 81141920
1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine
CID 81132063

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene?
The IUPAC name of 7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene (CID 81146415) is 7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene?
The canonical SMILES for 7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene is CC(CC(Br)c1csc2c(Br)cccc12)CC(C)(C)C.
What is the InChIKey of 7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene?
The InChIKey is AXSJDQMWYAADKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2S/c1-11(9-17(2,3)4)8-15(19)13-10-20-16-12(13)6-5-7-14(16)18/h5-7,10-11,15H,8-9H2,1-4H3.
What are the key properties of 7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene?
7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene has a molecular weight of 418.24 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene is sourced from PubChem (CID 81146415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).