7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene

C16H18Br2S — CID 81147613

IUPAC7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene
SMILESBrc1cccc2c(C(Br)CC3CCCCC3)csc12
InChIInChI=1S/C16H18Br2S/c17-14-8-4-7-12-13(10-19-16(12)14)15(18)9-11-5-2-1-3-6-11/h4,7-8,10-11,15H,1-3,5-6,9H2
InChIKeyIFLLCNILZQQQEG-UHFFFAOYSA-N
MW402.20 g/mol
LogP7.07
Rot. Bonds3

About 7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene

7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene (PubChem CID 81147613) has the molecular formula C16H18Br2S and a molecular weight of 402.20 g/mol. Its IUPAC name is 7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene
PubChem CID81147613
Molecular FormulaC16H18Br2S
Molecular Weight402.20 g/mol
Exact Mass399.95
IUPAC Name7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene
SMILESBrc1cccc2c(C(Br)CC3CCCCC3)csc12
InChIInChI=1S/C16H18Br2S/c17-14-8-4-7-12-13(10-19-16(12)14)15(18)9-11-5-2-1-3-6-11/h4,7-8,10-11,15H,1-3,5-6,9H2
InChIKeyIFLLCNILZQQQEG-UHFFFAOYSA-N
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.20
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene?
The IUPAC name of 7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene (CID 81147613) is 7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene.
What is the SMILES notation for 7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene?
The canonical SMILES for 7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene is Brc1cccc2c(C(Br)CC3CCCCC3)csc12.
What is the InChIKey of 7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene?
The InChIKey is IFLLCNILZQQQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2S/c17-14-8-4-7-12-13(10-19-16(12)14)15(18)9-11-5-2-1-3-6-11/h4,7-8,10-11,15H,1-3,5-6,9H2.
What are the key properties of 7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene?
7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene has a molecular weight of 402.20 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(1-bromo-2-cyclohexylethyl)-1-benzothiophene is sourced from PubChem (CID 81147613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).