3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene

C16H20Br2S — CID 79452695

IUPAC3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene
SMILESCC(C)CC(CBr)(CBr)Cc1csc2ccccc12
InChIInChI=1S/C16H20Br2S/c1-12(2)7-16(10-17,11-18)8-13-9-19-15-6-4-3-5-14(13)15/h3-6,9,12H,7-8,10-11H2,1-2H3
InChIKeyWXEQTQILXIDTHE-UHFFFAOYSA-N
MW404.21 g/mol
LogP6.27
Rot. Bonds6

About 3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene

3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene (PubChem CID 79452695) has the molecular formula C16H20Br2S and a molecular weight of 404.21 g/mol. Its IUPAC name is 3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene
PubChem CID79452695
Molecular FormulaC16H20Br2S
Molecular Weight404.21 g/mol
Exact Mass401.97
IUPAC Name3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene
SMILESCC(C)CC(CBr)(CBr)Cc1csc2ccccc12
InChIInChI=1S/C16H20Br2S/c1-12(2)7-16(10-17,11-18)8-13-9-19-15-6-4-3-5-14(13)15/h3-6,9,12H,7-8,10-11H2,1-2H3
InChIKeyWXEQTQILXIDTHE-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.21
LogP ≤ 56.27
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

3-(3-bromo-2,2-dimethylpropyl)-1-benzothiophene
CID 66048185
1-[2,2-bis(bromomethyl)-4-methylpentyl]-2-fluorobenzene
CID 79453288
2-(1-benzothiophen-3-ylmethyl)-2-propan-2-ylpropane-1,3-diol
CID 79449938
3-(2,2,2-trifluoroethyl)-1-benzothiophene
CID 116932204
(2R)-2-amino-1-(1-benzothiophen-3-yl)propan-2-ol
CID 68846114
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
3-(propan-2-yloxymethyl)-1-benzothiophene
CID 117170953
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene
CID 55231292
3-(1-benzothiophen-3-yl)-2,2-dimethyl-1-phenylpropan-1-amine
CID 91011346
2-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 63738676
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene?
The IUPAC name of 3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene (CID 79452695) is 3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene.
What is the SMILES notation for 3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene?
The canonical SMILES for 3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene is CC(C)CC(CBr)(CBr)Cc1csc2ccccc12.
What is the InChIKey of 3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene?
The InChIKey is WXEQTQILXIDTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Br2S/c1-12(2)7-16(10-17,11-18)8-13-9-19-15-6-4-3-5-14(13)15/h3-6,9,12H,7-8,10-11H2,1-2H3.
What are the key properties of 3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene?
3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene has a molecular weight of 404.21 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(bromomethyl)-4-methylpentyl]-1-benzothiophene is sourced from PubChem (CID 79452695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).