3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene

C14H19BrS — CID 79220831

IUPAC3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
SMILESCCC(Br)C(C)CC1CSc2ccccc21
InChIInChI=1S/C14H19BrS/c1-3-13(15)10(2)8-11-9-16-14-7-5-4-6-12(11)14/h4-7,10-11,13H,3,8-9H2,1-2H3
InChIKeyBOLABAMMJGABAL-UHFFFAOYSA-N
MW299.28 g/mol
LogP5.08
Rot. Bonds4

About 3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene

3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene (PubChem CID 79220831) has the molecular formula C14H19BrS and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
PubChem CID79220831
Molecular FormulaC14H19BrS
Molecular Weight299.28 g/mol
Exact Mass298.04
IUPAC Name3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
SMILESCCC(Br)C(C)CC1CSc2ccccc21
InChIInChI=1S/C14H19BrS/c1-3-13(15)10(2)8-11-9-16-14-7-5-4-6-12(11)14/h4-7,10-11,13H,3,8-9H2,1-2H3
InChIKeyBOLABAMMJGABAL-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.28
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene
CID 79226883
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-ylmethyl)-N-ethyl-4-methylpentan-2-amine
CID 79221584
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N,3-dimethylbutan-1-amine
CID 79221531
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one
CID 104844996
N-butan-2-yl-3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propanamide
CID 79221235
3-(3-chlorobutyl)-2,3-dihydro-1-benzothiophene
CID 79221601
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
N-(2-bromoethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pentan-3-amine
CID 80691843

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene (CID 79220831) is 3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene is CCC(Br)C(C)CC1CSc2ccccc21.
What is the InChIKey of 3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene?
The InChIKey is BOLABAMMJGABAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrS/c1-3-13(15)10(2)8-11-9-16-14-7-5-4-6-12(11)14/h4-7,10-11,13H,3,8-9H2,1-2H3.
What are the key properties of 3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene?
3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene has a molecular weight of 299.28 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79220831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).