3-(3-bromo-2-phenylpropyl)thiophene

C13H13BrS — CID 66040659

IUPAC3-(3-bromo-2-phenylpropyl)thiophene
SMILESBrCC(Cc1ccsc1)c1ccccc1
InChIInChI=1S/C13H13BrS/c14-9-13(8-11-6-7-15-10-11)12-4-2-1-3-5-12/h1-7,10,13H,8-9H2
InChIKeyUXAOLHKRKQQSLG-UHFFFAOYSA-N
MW281.22 g/mol
LogP4.47
Rot. Bonds4

About 3-(3-bromo-2-phenylpropyl)thiophene

3-(3-bromo-2-phenylpropyl)thiophene (PubChem CID 66040659) has the molecular formula C13H13BrS and a molecular weight of 281.22 g/mol. Its IUPAC name is 3-(3-bromo-2-phenylpropyl)thiophene.

Molecular Properties

Compound Name3-(3-bromo-2-phenylpropyl)thiophene
PubChem CID66040659
Molecular FormulaC13H13BrS
Molecular Weight281.22 g/mol
Exact Mass279.99
IUPAC Name3-(3-bromo-2-phenylpropyl)thiophene
SMILESBrCC(Cc1ccsc1)c1ccccc1
InChIInChI=1S/C13H13BrS/c14-9-13(8-11-6-7-15-10-11)12-4-2-1-3-5-12/h1-7,10,13H,8-9H2
InChIKeyUXAOLHKRKQQSLG-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 54.47
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-(2,2-dibromoethyl)thiophene
CID 174416053
1-(1-bromo-3-phenylpropan-2-yl)-4-chlorobenzene
CID 79434100
N-methyl-3-phenyl-1-thiophen-3-ylpentan-2-amine
CID 115845128
2-bromo-5-(3-bromo-2-phenylpropyl)thiophene
CID 66043259
N-benzhydryl-2-thiophen-3-ylethanamine
CID 61474886
1-(3-phenoxyphenyl)-2-thiophen-3-ylethanol
CID 65148023
2-(2-chlorophenyl)-3-thiophen-3-ylpropan-1-ol
CID 79454130
2-(2-fluorophenyl)-3-thiophen-3-ylpropan-1-amine
CID 79448882
1-(3-bromo-2-phenylpropyl)-2-chlorobenzene
CID 66041463
1-(3-bromo-2-phenylpropyl)-2-fluorobenzene
CID 66043262
2-methyl-1-phenyl-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 104845591
N-(2-phenylbutyl)-3-thiophen-3-ylpropanamide
CID 78801224

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-phenylpropyl)thiophene?
The IUPAC name of 3-(3-bromo-2-phenylpropyl)thiophene (CID 66040659) is 3-(3-bromo-2-phenylpropyl)thiophene.
What is the SMILES notation for 3-(3-bromo-2-phenylpropyl)thiophene?
The canonical SMILES for 3-(3-bromo-2-phenylpropyl)thiophene is BrCC(Cc1ccsc1)c1ccccc1.
What is the InChIKey of 3-(3-bromo-2-phenylpropyl)thiophene?
The InChIKey is UXAOLHKRKQQSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrS/c14-9-13(8-11-6-7-15-10-11)12-4-2-1-3-5-12/h1-7,10,13H,8-9H2.
What are the key properties of 3-(3-bromo-2-phenylpropyl)thiophene?
3-(3-bromo-2-phenylpropyl)thiophene has a molecular weight of 281.22 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-phenylpropyl)thiophene is sourced from PubChem (CID 66040659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).