7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene

C14H16Br2S — CID 81146687

IUPAC7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene
SMILESCCCC(C)C(Br)c1csc2c(Br)cccc12
InChIInChI=1S/C14H16Br2S/c1-3-5-9(2)13(16)11-8-17-14-10(11)6-4-7-12(14)15/h4,6-9,13H,3,5H2,1-2H3
InChIKeyBQMCCVZCYBXDAI-UHFFFAOYSA-N
MW376.16 g/mol
LogP6.54
Rot. Bonds4

About 7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene

7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene (PubChem CID 81146687) has the molecular formula C14H16Br2S and a molecular weight of 376.16 g/mol. Its IUPAC name is 7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene
PubChem CID81146687
Molecular FormulaC14H16Br2S
Molecular Weight376.16 g/mol
Exact Mass373.93
IUPAC Name7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene
SMILESCCCC(C)C(Br)c1csc2c(Br)cccc12
InChIInChI=1S/C14H16Br2S/c1-3-5-9(2)13(16)11-8-17-14-10(11)6-4-7-12(14)15/h4,6-9,13H,3,5H2,1-2H3
InChIKeyBQMCCVZCYBXDAI-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.16
LogP ≤ 56.54
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

1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 81142072
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene
CID 81146415
1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
CID 81153135
7-bromo-3-[bromo-(5-ethylthiophen-2-yl)methyl]-1-benzothiophene
CID 81147886
1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one
CID 82984571
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
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-[bromo-(2-fluorophenyl)methyl]-1-benzothiophene
CID 81147103
1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 81142217

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene?
The IUPAC name of 7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene (CID 81146687) is 7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene?
The canonical SMILES for 7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene is CCCC(C)C(Br)c1csc2c(Br)cccc12.
What is the InChIKey of 7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene?
The InChIKey is BQMCCVZCYBXDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2S/c1-3-5-9(2)13(16)11-8-17-14-10(11)6-4-7-12(14)15/h4,6-9,13H,3,5H2,1-2H3.
What are the key properties of 7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene?
7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene has a molecular weight of 376.16 g/mol, XLogP of 6.54, 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-2-methylpentyl)-1-benzothiophene is sourced from PubChem (CID 81146687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).