2-[4-bromo-3-(2-methylphenyl)butyl]thiophene

C15H17BrS — CID 79418362

IUPAC2-[4-bromo-3-(2-methylphenyl)butyl]thiophene
SMILESCc1ccccc1C(CBr)CCc1cccs1
InChIInChI=1S/C15H17BrS/c1-12-5-2-3-7-15(12)13(11-16)8-9-14-6-4-10-17-14/h2-7,10,13H,8-9,11H2,1H3
InChIKeyHLWYFFKMTBVVLG-UHFFFAOYSA-N
MW309.27 g/mol
LogP5.17
Rot. Bonds5

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

2-[4-bromo-3-(2-methylphenyl)butyl]thiophene (PubChem CID 79418362) has the molecular formula C15H17BrS and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-[4-bromo-3-(2-methylphenyl)butyl]thiophene.

Molecular Properties

Compound Name2-[4-bromo-3-(2-methylphenyl)butyl]thiophene
PubChem CID79418362
Molecular FormulaC15H17BrS
Molecular Weight309.27 g/mol
Exact Mass308.02
IUPAC Name2-[4-bromo-3-(2-methylphenyl)butyl]thiophene
SMILESCc1ccccc1C(CBr)CCc1cccs1
InChIInChI=1S/C15H17BrS/c1-12-5-2-3-7-15(12)13(11-16)8-9-14-6-4-10-17-14/h2-7,10,13H,8-9,11H2,1H3
InChIKeyHLWYFFKMTBVVLG-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.27
LogP ≤ 55.17
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-[4-bromo-3-(4-bromophenyl)butyl]thiophene
CID 79434883
2-[3-(bromomethyl)pentyl]thiophene
CID 66043053
2-[4-bromo-3-(3-fluorophenyl)butyl]thiophene
CID 79432221
2-[4-chloro-3-(2-fluorophenyl)butyl]thiophene
CID 79455066
1-(2-methylphenyl)-4-thiophen-2-ylbutan-2-amine
CID 63774241
1-(2-methylphenyl)-1-(2-thiophen-2-ylethoxy)propan-2-amine
CID 55018719
4-[4-bromo-3-(2-methylphenyl)butyl]-1-methylpyrazole
CID 103018532
1-(1-bromo-3-phenylpropan-2-yl)-2-methylbenzene
CID 79418449
1-(2-methylphenyl)-N'-propan-2-yl-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 62623242
2-(2-fluorophenyl)-N-(2-methylpropyl)-4-thiophen-2-ylbutan-1-amine
CID 79435475
N-[1-(2-methylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 47004762
1-N-methyl-1-(2-methylphenyl)-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
CID 79472040

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-3-(2-methylphenyl)butyl]thiophene?
The IUPAC name of 2-[4-bromo-3-(2-methylphenyl)butyl]thiophene (CID 79418362) is 2-[4-bromo-3-(2-methylphenyl)butyl]thiophene.
What is the SMILES notation for 2-[4-bromo-3-(2-methylphenyl)butyl]thiophene?
The canonical SMILES for 2-[4-bromo-3-(2-methylphenyl)butyl]thiophene is Cc1ccccc1C(CBr)CCc1cccs1.
What is the InChIKey of 2-[4-bromo-3-(2-methylphenyl)butyl]thiophene?
The InChIKey is HLWYFFKMTBVVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrS/c1-12-5-2-3-7-15(12)13(11-16)8-9-14-6-4-10-17-14/h2-7,10,13H,8-9,11H2,1H3.
What are the key properties of 2-[4-bromo-3-(2-methylphenyl)butyl]thiophene?
2-[4-bromo-3-(2-methylphenyl)butyl]thiophene has a molecular weight of 309.27 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-(2-methylphenyl)butyl]thiophene is sourced from PubChem (CID 79418362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).