2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene

C15H16Br2S — CID 66041103

IUPAC2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene
SMILESCc1cccc(CC(CBr)Cc2ccc(Br)s2)c1
InChIInChI=1S/C15H16Br2S/c1-11-3-2-4-12(7-11)8-13(10-16)9-14-5-6-15(17)18-14/h2-7,13H,8-10H2,1H3
InChIKeyFLCXAIQVMDPRCI-UHFFFAOYSA-N
MW388.17 g/mol
LogP5.62
Rot. Bonds5

About 2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene

2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene (PubChem CID 66041103) has the molecular formula C15H16Br2S and a molecular weight of 388.17 g/mol. Its IUPAC name is 2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene
PubChem CID66041103
Molecular FormulaC15H16Br2S
Molecular Weight388.17 g/mol
Exact Mass385.93
IUPAC Name2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene
SMILESCc1cccc(CC(CBr)Cc2ccc(Br)s2)c1
InChIInChI=1S/C15H16Br2S/c1-11-3-2-4-12(7-11)8-13(10-16)9-14-5-6-15(17)18-14/h2-7,13H,8-10H2,1H3
InChIKeyFLCXAIQVMDPRCI-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

N-[2-[(5-bromothiophen-2-yl)methyl]-3-(3-methylphenyl)propyl]cyclopropanamine
CID 63521195
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-1,3-thiazole
CID 112645336
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904
2-[(3-bromophenyl)methyl]-3-(5-bromothiophen-2-yl)-N-methylpropan-1-amine
CID 63522640
2-bromo-5-[2-(chloromethyl)-3-(3-chlorophenyl)propyl]thiophene
CID 66048354
3-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]pyridine
CID 104813345
2-(5-bromothiophen-2-yl)-1-(3-methylphenyl)ethanol
CID 62606126
2-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-5-ethylthiophene
CID 66042924
2-[(5-bromothiophen-2-yl)methyl]-3-(4-methylphenyl)propan-1-ol
CID 66060745
1-[2-(bromomethyl)nonyl]-3-methylbenzene
CID 66041904
1-[2-(bromomethyl)octyl]-3-methylbenzene
CID 66040903

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene?
The IUPAC name of 2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene (CID 66041103) is 2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene.
What is the SMILES notation for 2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene?
The canonical SMILES for 2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene is Cc1cccc(CC(CBr)Cc2ccc(Br)s2)c1.
What is the InChIKey of 2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene?
The InChIKey is FLCXAIQVMDPRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2S/c1-11-3-2-4-12(7-11)8-13(10-16)9-14-5-6-15(17)18-14/h2-7,13H,8-10H2,1H3.
What are the key properties of 2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene?
2-bromo-5-[2-(bromomethyl)-3-(3-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 2-bromo-5-[2-(bromomethyl)-3-(3-methylphenyl)propyl]thiophene is sourced from PubChem (CID 66041103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).