3-(1-bromo-2-ethylhexyl)-1-benzothiophene

C16H21BrS — CID 63441043

IUPAC3-(1-bromo-2-ethylhexyl)-1-benzothiophene
SMILESCCCCC(CC)C(Br)c1csc2ccccc12
InChIInChI=1S/C16H21BrS/c1-3-5-8-12(4-2)16(17)14-11-18-15-10-7-6-9-13(14)15/h6-7,9-12,16H,3-5,8H2,1-2H3
InChIKeyMNHCPISNVVJHSS-UHFFFAOYSA-N
MW325.31 g/mol
LogP6.55
Rot. Bonds6

About 3-(1-bromo-2-ethylhexyl)-1-benzothiophene

3-(1-bromo-2-ethylhexyl)-1-benzothiophene (PubChem CID 63441043) has the molecular formula C16H21BrS and a molecular weight of 325.31 g/mol. Its IUPAC name is 3-(1-bromo-2-ethylhexyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(1-bromo-2-ethylhexyl)-1-benzothiophene
PubChem CID63441043
Molecular FormulaC16H21BrS
Molecular Weight325.31 g/mol
Exact Mass324.05
IUPAC Name3-(1-bromo-2-ethylhexyl)-1-benzothiophene
SMILESCCCCC(CC)C(Br)c1csc2ccccc12
InChIInChI=1S/C16H21BrS/c1-3-5-8-12(4-2)16(17)14-11-18-15-10-7-6-9-13(14)15/h6-7,9-12,16H,3-5,8H2,1-2H3
InChIKeyMNHCPISNVVJHSS-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.31
LogP ≤ 56.55
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-(1-benzothiophen-3-yl)-N-propylpentan-1-amine
CID 43497176
1-(1-benzothiophen-3-yl)-N,3-diethylheptan-1-amine
CID 115806692
3-(dibromomethyl)-1-benzothiophene
CID 175195145
3-(4-bromoheptyl)-1-benzothiophene
CID 64507607
1-(1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 43492291
1-(1-benzothiophen-3-yl)-2-ethyl-N,N'-dimethylpropane-1,3-diamine
CID 116960844
1-benzothiophen-3-yl-(4-butylphenyl)methanamine
CID 63523268
3-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 63738810
(1S)-1-(1-benzothiophen-3-yl)-4-methylpentan-1-amine
CID 29081655
2-bromo-5-(1-bromo-2-ethylhexyl)thiophene
CID 63443930
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene
CID 63432704

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromo-2-ethylhexyl)-1-benzothiophene?
The IUPAC name of 3-(1-bromo-2-ethylhexyl)-1-benzothiophene (CID 63441043) is 3-(1-bromo-2-ethylhexyl)-1-benzothiophene.
What is the SMILES notation for 3-(1-bromo-2-ethylhexyl)-1-benzothiophene?
The canonical SMILES for 3-(1-bromo-2-ethylhexyl)-1-benzothiophene is CCCCC(CC)C(Br)c1csc2ccccc12.
What is the InChIKey of 3-(1-bromo-2-ethylhexyl)-1-benzothiophene?
The InChIKey is MNHCPISNVVJHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrS/c1-3-5-8-12(4-2)16(17)14-11-18-15-10-7-6-9-13(14)15/h6-7,9-12,16H,3-5,8H2,1-2H3.
What are the key properties of 3-(1-bromo-2-ethylhexyl)-1-benzothiophene?
3-(1-bromo-2-ethylhexyl)-1-benzothiophene has a molecular weight of 325.31 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromo-2-ethylhexyl)-1-benzothiophene is sourced from PubChem (CID 63441043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).