2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene

C17H20Br2S — CID 79453193

IUPAC2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene
SMILESCCc1ccc(CC(CBr)(CBr)Cc2ccccc2)s1
InChIInChI=1S/C17H20Br2S/c1-2-15-8-9-16(20-15)11-17(12-18,13-19)10-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3
InChIKeyMQFDMMZZVWDLGW-UHFFFAOYSA-N
MW416.22 g/mol
LogP5.87
Rot. Bonds7

About 2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene

2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene (PubChem CID 79453193) has the molecular formula C17H20Br2S and a molecular weight of 416.22 g/mol. Its IUPAC name is 2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene
PubChem CID79453193
Molecular FormulaC17H20Br2S
Molecular Weight416.22 g/mol
Exact Mass413.97
IUPAC Name2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene
SMILESCCc1ccc(CC(CBr)(CBr)Cc2ccccc2)s1
InChIInChI=1S/C17H20Br2S/c1-2-15-8-9-16(20-15)11-17(12-18,13-19)10-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3
InChIKeyMQFDMMZZVWDLGW-UHFFFAOYSA-N
XLogP5.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.22
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene 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

1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-methylbenzene
CID 79452764
5-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1,3-thiazole
CID 112645432
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene
CID 79453447
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-3-methylbenzene
CID 79453279
2,5-diethylthiophene
CID 521294
[2,2-bis(bromomethyl)-4-butoxybutyl]benzene
CID 79453191
2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene
CID 102642284
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-2-methyl-1,3-thiazole
CID 79453787
2-(2-bromophenyl)-1-(5-ethylthiophen-2-yl)propan-2-amine
CID 62620893
4-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-1-methylpyrazole
CID 79453870
2-[(5-ethylthiophen-2-yl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450812
2-(1-chloro-2-phenylethyl)-5-ethylthiophene
CID 63430993

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene?
The IUPAC name of 2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene (CID 79453193) is 2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene.
What is the SMILES notation for 2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene?
The canonical SMILES for 2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene is CCc1ccc(CC(CBr)(CBr)Cc2ccccc2)s1.
What is the InChIKey of 2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene?
The InChIKey is MQFDMMZZVWDLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2S/c1-2-15-8-9-16(20-15)11-17(12-18,13-19)10-14-6-4-3-5-7-14/h3-9H,2,10-13H2,1H3.
What are the key properties of 2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene?
2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene has a molecular weight of 416.22 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene is sourced from PubChem (CID 79453193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).