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

C13H17BrS — CID 79228756

IUPAC2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
SMILESCC(Br)C(C)CC1Cc2ccccc2S1
InChIInChI=1S/C13H17BrS/c1-9(10(2)14)7-12-8-11-5-3-4-6-13(11)15-12/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyFQKNNDDIMOUPAM-UHFFFAOYSA-N
MW285.25 g/mol
LogP4.51
Rot. Bonds3

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

2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene (PubChem CID 79228756) has the molecular formula C13H17BrS and a molecular weight of 285.25 g/mol. Its IUPAC name is 2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
PubChem CID79228756
Molecular FormulaC13H17BrS
Molecular Weight285.25 g/mol
Exact Mass284.02
IUPAC Name2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene
SMILESCC(Br)C(C)CC1Cc2ccccc2S1
InChIInChI=1S/C13H17BrS/c1-9(10(2)14)7-12-8-11-5-3-4-6-13(11)15-12/h3-6,9-10,12H,7-8H2,1-2H3
InChIKeyFQKNNDDIMOUPAM-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 54.51
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-(4-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
CID 79224341
4-(2,3-dihydro-1-benzothiophen-2-yl)-N,2,3-trimethylbutan-1-amine
CID 81016217
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-2-amine
CID 79228415
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methylpentan-2-amine
CID 79223273
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
CID 79404000
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-2-amine
CID 79228408
N-[3-(2,3-dihydro-1-benzothiophen-2-yl)-2-methylpropyl]cyclopropanamine
CID 79229094
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N,4-dimethylpentan-1-amine
CID 79227512
2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 107754265
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-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene (CID 79228756) is 2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene is CC(Br)C(C)CC1Cc2ccccc2S1.
What is the InChIKey of 2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene?
The InChIKey is FQKNNDDIMOUPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrS/c1-9(10(2)14)7-12-8-11-5-3-4-6-13(11)15-12/h3-6,9-10,12H,7-8H2,1-2H3.
What are the key properties of 2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene?
2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene has a molecular weight of 285.25 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methylbutyl)-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79228756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).