3-bromo-2-(4-chlorophenyl)-1-benzothiophene

C14H8BrClS — CID 134860286

IUPAC3-bromo-2-(4-chlorophenyl)-1-benzothiophene
SMILESClc1ccc(-c2sc3ccccc3c2Br)cc1
InChIInChI=1S/C14H8BrClS/c15-13-11-3-1-2-4-12(11)17-14(13)9-5-7-10(16)8-6-9/h1-8H
InChIKeyMARUOQUGDGCDFF-UHFFFAOYSA-N
MW323.64 g/mol
LogP5.98
Rot. Bonds1

About 3-bromo-2-(4-chlorophenyl)-1-benzothiophene

3-bromo-2-(4-chlorophenyl)-1-benzothiophene (PubChem CID 134860286) has the molecular formula C14H8BrClS and a molecular weight of 323.64 g/mol. Its IUPAC name is 3-bromo-2-(4-chlorophenyl)-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-(4-chlorophenyl)-1-benzothiophene
PubChem CID134860286
Molecular FormulaC14H8BrClS
Molecular Weight323.64 g/mol
Exact Mass321.92
IUPAC Name3-bromo-2-(4-chlorophenyl)-1-benzothiophene
SMILESClc1ccc(-c2sc3ccccc3c2Br)cc1
InChIInChI=1S/C14H8BrClS/c15-13-11-3-1-2-4-12(11)17-14(13)9-5-7-10(16)8-6-9/h1-8H
InChIKeyMARUOQUGDGCDFF-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.64
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-chlorophenyl)-1-benzothiophene?
The IUPAC name of 3-bromo-2-(4-chlorophenyl)-1-benzothiophene (CID 134860286) is 3-bromo-2-(4-chlorophenyl)-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-(4-chlorophenyl)-1-benzothiophene?
The canonical SMILES for 3-bromo-2-(4-chlorophenyl)-1-benzothiophene is Clc1ccc(-c2sc3ccccc3c2Br)cc1.
What is the InChIKey of 3-bromo-2-(4-chlorophenyl)-1-benzothiophene?
The InChIKey is MARUOQUGDGCDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrClS/c15-13-11-3-1-2-4-12(11)17-14(13)9-5-7-10(16)8-6-9/h1-8H.
What are the key properties of 3-bromo-2-(4-chlorophenyl)-1-benzothiophene?
3-bromo-2-(4-chlorophenyl)-1-benzothiophene has a molecular weight of 323.64 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-chlorophenyl)-1-benzothiophene is sourced from PubChem (CID 134860286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).