2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene

C13H12BrClS — CID 79434107

IUPAC2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene
SMILESClc1ccc(C(CBr)Cc2cccs2)cc1
InChIInChI=1S/C13H12BrClS/c14-9-11(8-13-2-1-7-16-13)10-3-5-12(15)6-4-10/h1-7,11H,8-9H2
InChIKeyLIRISTQJFCOMTF-UHFFFAOYSA-N
MW315.66 g/mol
LogP5.12
Rot. Bonds4

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

2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene (PubChem CID 79434107) has the molecular formula C13H12BrClS and a molecular weight of 315.66 g/mol. Its IUPAC name is 2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene.

Molecular Properties

Compound Name2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene
PubChem CID79434107
Molecular FormulaC13H12BrClS
Molecular Weight315.66 g/mol
Exact Mass313.95
IUPAC Name2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene
SMILESClc1ccc(C(CBr)Cc2cccs2)cc1
InChIInChI=1S/C13H12BrClS/c14-9-11(8-13-2-1-7-16-13)10-3-5-12(15)6-4-10/h1-7,11H,8-9H2
InChIKeyLIRISTQJFCOMTF-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.66
LogP ≤ 55.12
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-bromo-2-(4-chlorophenyl)propyl]-5-ethylthiophene
CID 79434857
(2S)-2-(4-chlorophenyl)-3-thiophen-2-ylpropanoic acid
CID 42051111
2-(4-chlorophenyl)-4-thiophen-2-ylbutan-1-amine
CID 79441894
1-[1-bromo-3-(2-chlorophenyl)propan-2-yl]-4-chlorobenzene
CID 79434327
2-[4-bromo-3-(4-bromophenyl)butyl]thiophene
CID 79434883
3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene
CID 79434965
3-(4-bromophenyl)-4-thiophen-2-ylbutanoic acid
CID 84606425
2-[3-bromo-2-(4-chlorophenyl)propyl]-1-chloro-3-fluorobenzene
CID 79435659
N-methyl-2-(4-methylphenyl)-3-thiophen-2-ylpropan-1-amine
CID 79436154
1-[3-bromo-2-(4-chlorophenyl)propyl]naphthalene
CID 79433637
1-[3-bromo-2-(4-chlorophenyl)propyl]-2,3-difluorobenzene
CID 79435343
2-[3-bromo-2-(4-bromophenyl)propyl]-5-chlorothiophene
CID 79434777

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene?
The IUPAC name of 2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene (CID 79434107) is 2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene.
What is the SMILES notation for 2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene?
The canonical SMILES for 2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene is Clc1ccc(C(CBr)Cc2cccs2)cc1.
What is the InChIKey of 2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene?
The InChIKey is LIRISTQJFCOMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClS/c14-9-11(8-13-2-1-7-16-13)10-3-5-12(15)6-4-10/h1-7,11H,8-9H2.
What are the key properties of 2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene?
2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene has a molecular weight of 315.66 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(4-chlorophenyl)propyl]thiophene is sourced from PubChem (CID 79434107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).