3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene

C15H16Br2S — CID 66042276

IUPAC3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene
SMILESCc1ccc(CC(CBr)Cc2sccc2Br)cc1
InChIInChI=1S/C15H16Br2S/c1-11-2-4-12(5-3-11)8-13(10-16)9-15-14(17)6-7-18-15/h2-7,13H,8-10H2,1H3
InChIKeyXGRMUJIWPFRUJY-UHFFFAOYSA-N
MW388.17 g/mol
LogP5.62
Rot. Bonds5

About 3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene

3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene (PubChem CID 66042276) has the molecular formula C15H16Br2S and a molecular weight of 388.17 g/mol. Its IUPAC name is 3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene.

Molecular Properties

Compound Name3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene
PubChem CID66042276
Molecular FormulaC15H16Br2S
Molecular Weight388.17 g/mol
Exact Mass385.93
IUPAC Name3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene
SMILESCc1ccc(CC(CBr)Cc2sccc2Br)cc1
InChIInChI=1S/C15H16Br2S/c1-11-2-4-12(5-3-11)8-13(10-16)9-15-14(17)6-7-18-15/h2-7,13H,8-10H2,1H3
InChIKeyXGRMUJIWPFRUJY-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.17
LogP ≤ 55.62
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-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-(4-methylphenyl)propan-1-amine
CID 63522590
1-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66041072
2-[(3-bromothiophen-2-yl)methyl]-3-(4-fluorophenyl)propan-1-ol
CID 66058825
3-bromo-2-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]thiophene
CID 66035034
2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-methylpropan-1-amine
CID 63521712
2-(3-bromothiophen-2-yl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 62600319
2-[(3-bromothiophen-2-yl)methyl]-3-(4-chlorophenyl)-N-propan-2-ylpropan-1-amine
CID 63523324
1-bromo-3-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,4-difluorobenzene
CID 106273817
1-[2-(bromomethyl)-3-(3-fluorophenyl)propyl]-4-methylbenzene
CID 66041066
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-1,3-dichlorobenzene
CID 66040669
2-[(3-bromothiophen-2-yl)methyl]-3-(3-fluorophenyl)-N-methylpropan-1-amine
CID 62516456
1-(3-bromothiophen-2-yl)-3-(4-fluorophenyl)-N-methylpropan-2-amine
CID 62601306

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene?
The IUPAC name of 3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene (CID 66042276) is 3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene.
What is the SMILES notation for 3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene?
The canonical SMILES for 3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene is Cc1ccc(CC(CBr)Cc2sccc2Br)cc1.
What is the InChIKey of 3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene?
The InChIKey is XGRMUJIWPFRUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2S/c1-11-2-4-12(5-3-11)8-13(10-16)9-15-14(17)6-7-18-15/h2-7,13H,8-10H2,1H3.
What are the key properties of 3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene?
3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene has a molecular weight of 388.17 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]thiophene is sourced from PubChem (CID 66042276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).