3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene

C13H15BrS — CID 66048185

IUPAC3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
SMILESCC(C)(CBr)Cc1csc2ccccc12
InChIInChI=1S/C13H15BrS/c1-13(2,9-14)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8H,7,9H2,1-2H3
InChIKeyFFDILYJLHZCUSP-UHFFFAOYSA-N
MW283.23 g/mol
LogP4.86
Rot. Bonds3

About 3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene

3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene (PubChem CID 66048185) has the molecular formula C13H15BrS and a molecular weight of 283.23 g/mol. Its IUPAC name is 3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene.

Molecular Properties

Compound Name3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
PubChem CID66048185
Molecular FormulaC13H15BrS
Molecular Weight283.23 g/mol
Exact Mass282.01
IUPAC Name3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
SMILESCC(C)(CBr)Cc1csc2ccccc12
InChIInChI=1S/C13H15BrS/c1-13(2,9-14)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8H,7,9H2,1-2H3
InChIKeyFFDILYJLHZCUSP-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 54.86
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

(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene
CID 79452695
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204
2-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 63738676
2-(aminomethyl)-3-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 106506221
3-(1-benzothiophen-3-yl)-2,2-dimethyl-1-phenylpropan-1-amine
CID 91011346
2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol
CID 79449938
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
1-(1-benzothiophen-3-yl)-2-phenylbutan-2-ol
CID 65146896
ethyl 2-(1-benzothiophen-3-ylmethyl)-2-methylbut-3-enoate
CID 102639305
4-[1-(1-benzothiophen-3-yl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481651
N-(bromomethyl)-1-benzothiophen-3-amine
CID 115261633

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene?
The IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene (CID 66048185) is 3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene.
What is the SMILES notation for 3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene?
The canonical SMILES for 3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene is CC(C)(CBr)Cc1csc2ccccc12.
What is the InChIKey of 3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene?
The InChIKey is FFDILYJLHZCUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrS/c1-13(2,9-14)7-10-8-15-12-6-4-3-5-11(10)12/h3-6,8H,7,9H2,1-2H3.
What are the key properties of 3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene?
3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene has a molecular weight of 283.23 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene is sourced from PubChem (CID 66048185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).