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

C14H19BrS — CID 79224397

IUPAC2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene
SMILESCCC(C)(CBr)CC1Cc2ccccc2S1
InChIInChI=1S/C14H19BrS/c1-3-14(2,10-15)9-12-8-11-6-4-5-7-13(11)16-12/h4-7,12H,3,8-10H2,1-2H3
InChIKeyLODQYOGRKLSBNS-UHFFFAOYSA-N
MW299.28 g/mol
LogP4.90
Rot. Bonds4

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

2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79224397) has the molecular formula C14H19BrS and a molecular weight of 299.28 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene
PubChem CID79224397
Molecular FormulaC14H19BrS
Molecular Weight299.28 g/mol
Exact Mass298.04
IUPAC Name2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene
SMILESCCC(C)(CBr)CC1Cc2ccccc2S1
InChIInChI=1S/C14H19BrS/c1-3-14(2,10-15)9-12-8-11-6-4-5-7-13(11)16-12/h4-7,12H,3,8-10H2,1-2H3
InChIKeyLODQYOGRKLSBNS-UHFFFAOYSA-N
XLogP4.90
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 ≤ 54.90
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-(bromomethyl)-2-phenylbutyl]-2,3-dihydro-1-benzothiophene
CID 79205663
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2,3-dimethylbutan-1-amine
CID 83159637
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 83160570
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-propan-2-ylpropane-1,3-diol
CID 79450376
2-[2-(chloromethyl)-2-ethylhexyl]-2,3-dihydro-1-benzothiophene
CID 79223301
2-cyclopropyl-3-(2,3-dihydro-1-benzothiophen-2-yl)-N-ethyl-2-methylpropan-1-amine
CID 83148506
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900228
2-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
CID 79224341
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
CID 79228756
1-[2,3-dihydro-1-benzothiophen-2-ylmethyl(methyl)amino]-2-methylpropan-2-ol
CID 79389543
4-bromo-N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)butan-2-amine
CID 83188006

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene (CID 79224397) is 2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene is CCC(C)(CBr)CC1Cc2ccccc2S1.
What is the InChIKey of 2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is LODQYOGRKLSBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrS/c1-3-14(2,10-15)9-12-8-11-6-4-5-7-13(11)16-12/h4-7,12H,3,8-10H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene?
2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 299.28 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-methylbutyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79224397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).