3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene

C15H19BrS — CID 55231292

IUPAC3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene
SMILESCC(C)C(Cc1csc2ccccc12)C(C)Br
InChIInChI=1S/C15H19BrS/c1-10(2)14(11(3)16)8-12-9-17-15-7-5-4-6-13(12)15/h4-7,9-11,14H,8H2,1-3H3
InChIKeyKKLUIURKFDNFNT-UHFFFAOYSA-N
MW311.29 g/mol
LogP5.50
Rot. Bonds4

About 3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene

3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene (PubChem CID 55231292) has the molecular formula C15H19BrS and a molecular weight of 311.29 g/mol. Its IUPAC name is 3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene
PubChem CID55231292
Molecular FormulaC15H19BrS
Molecular Weight311.29 g/mol
Exact Mass310.04
IUPAC Name3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene
SMILESCC(C)C(Cc1csc2ccccc12)C(C)Br
InChIInChI=1S/C15H19BrS/c1-10(2)14(11(3)16)8-12-9-17-15-7-5-4-6-13(12)15/h4-7,9-11,14H,8H2,1-3H3
InChIKeyKKLUIURKFDNFNT-UHFFFAOYSA-N
XLogP5.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.29
LogP ≤ 55.50
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)propan-2-ol
CID 63738111
3-(propan-2-yloxymethyl)-1-benzothiophene
CID 117170953
3-(2-methyl-3-phenylpropyl)-1-benzothiophene
CID 4715035
3-(1-benzothiophen-3-yl)-N,2-dimethylpropan-1-amine
CID 63739036
1-(1-benzothiophen-3-yl)butan-2-ylhydrazine
CID 105201011
3-(1-benzothiophen-3-ylmethyl)pentan-2-amine
CID 63738810
2-(1-benzothiophen-3-ylmethyl)butanenitrile
CID 116931610
methyl 2-(1-benzothiophen-3-ylmethyl)-3-methylbutanoate
CID 116931459
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
1-(1-benzothiophen-3-yl)-N-methylbutan-2-amine
CID 63738839
1-(1-benzothiophen-3-yl)-3-propan-2-yloxypropan-2-amine
CID 105116551
2-(1-benzothiophen-3-yl)-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 65424756

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene?
The IUPAC name of 3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene (CID 55231292) is 3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene.
What is the SMILES notation for 3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene?
The canonical SMILES for 3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene is CC(C)C(Cc1csc2ccccc12)C(C)Br.
What is the InChIKey of 3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene?
The InChIKey is KKLUIURKFDNFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrS/c1-10(2)14(11(3)16)8-12-9-17-15-7-5-4-6-13(12)15/h4-7,9-11,14H,8H2,1-3H3.
What are the key properties of 3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene?
3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene has a molecular weight of 311.29 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene is sourced from PubChem (CID 55231292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).