3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene

C17H14BrClS — CID 79434965

IUPAC3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene
SMILESClc1ccc(C(CBr)Cc2csc3ccccc23)cc1
InChIInChI=1S/C17H14BrClS/c18-10-13(12-5-7-15(19)8-6-12)9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,13H,9-10H2
InChIKeyZZTHMUUQNXLFNH-UHFFFAOYSA-N
MW365.72 g/mol
LogP6.28
Rot. Bonds4

About 3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene

3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene (PubChem CID 79434965) has the molecular formula C17H14BrClS and a molecular weight of 365.72 g/mol. Its IUPAC name is 3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene
PubChem CID79434965
Molecular FormulaC17H14BrClS
Molecular Weight365.72 g/mol
Exact Mass363.97
IUPAC Name3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene
SMILESClc1ccc(C(CBr)Cc2csc3ccccc23)cc1
InChIInChI=1S/C17H14BrClS/c18-10-13(12-5-7-15(19)8-6-12)9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,13H,9-10H2
InChIKeyZZTHMUUQNXLFNH-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.72
LogP ≤ 56.28
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-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene
CID 79434071
3-(3-chloro-2-phenylpropyl)-1-benzothiophene
CID 66033225
1-[3-bromo-2-(4-chlorophenyl)propyl]naphthalene
CID 79433637
3-[3-chloro-2-(4-methylphenyl)propyl]-1-benzothiophene
CID 79437262
3-(1-benzothiophen-3-yl)-2-phenylpropan-1-amine
CID 65429469
1-[1-bromo-3-(2-chlorophenyl)propan-2-yl]-4-chlorobenzene
CID 79434327
2-(1-benzothiophen-3-ylmethyl)-3-(4-chlorophenyl)propan-1-ol
CID 66059041
(1R)-N-(1-benzothiophen-3-ylmethyl)-1-(4-chlorophenyl)ethanamine
CID 81353422
1-(1-bromo-3-phenylpropan-2-yl)-4-chlorobenzene
CID 79434100
3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene
CID 66043559
1-[3-bromo-2-(4-chlorophenyl)propyl]-2,3-difluorobenzene
CID 79435343
2-(1-benzothiophen-3-yl)-1-(2,5-dichlorophenyl)ethanamine
CID 115823854

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene?
The IUPAC name of 3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene (CID 79434965) is 3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene.
What is the SMILES notation for 3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene?
The canonical SMILES for 3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene is Clc1ccc(C(CBr)Cc2csc3ccccc23)cc1.
What is the InChIKey of 3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene?
The InChIKey is ZZTHMUUQNXLFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClS/c18-10-13(12-5-7-15(19)8-6-12)9-14-11-20-17-4-2-1-3-16(14)17/h1-8,11,13H,9-10H2.
What are the key properties of 3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene?
3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene has a molecular weight of 365.72 g/mol, XLogP of 6.28, 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-(4-chlorophenyl)propyl]-1-benzothiophene is sourced from PubChem (CID 79434965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).