3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene

C14H19BrS — CID 79226883

IUPAC3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene
SMILESCC(C)C(CBr)CC1CSc2ccccc21
InChIInChI=1S/C14H19BrS/c1-10(2)11(8-15)7-12-9-16-14-6-4-3-5-13(12)14/h3-6,10-12H,7-9H2,1-2H3
InChIKeyCPAIYJVRHDFOLU-UHFFFAOYSA-N
MW299.28 g/mol
LogP4.93
Rot. Bonds4

About 3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene

3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79226883) has the molecular formula C14H19BrS and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene
PubChem CID79226883
Molecular FormulaC14H19BrS
Molecular Weight299.28 g/mol
Exact Mass298.04
IUPAC Name3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene
SMILESCC(C)C(CBr)CC1CSc2ccccc21
InChIInChI=1S/C14H19BrS/c1-10(2)11(8-15)7-12-9-16-14-6-4-3-5-13(12)14/h3-6,10-12H,7-9H2,1-2H3
InChIKeyCPAIYJVRHDFOLU-UHFFFAOYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 54.93
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

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N,3-dimethylbutan-1-amine
CID 79221531
3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
CID 79220831
3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-ethyl-4-methylpentan-2-amine
CID 79221584
4-(2,3-dihydro-1-benzothiophen-3-yl)-2,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81016520
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one
CID 104844996
3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene
CID 79221601
3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene
CID 79218314
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
2-cyclopentyl-3-(2,3-dihydro-1-benzothiophen-3-yl)-N-propan-2-ylpropan-1-amine
CID 115926687
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
N-[2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethylbutyl]cyclopropanamine
CID 83139831

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene (CID 79226883) is 3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene is CC(C)C(CBr)CC1CSc2ccccc21.
What is the InChIKey of 3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is CPAIYJVRHDFOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrS/c1-10(2)11(8-15)7-12-9-16-14-6-4-3-5-13(12)14/h3-6,10-12H,7-9H2,1-2H3.
What are the key properties of 3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene?
3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 299.28 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79226883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).