7-bromo-4,6-diethyl-1-benzothiophene

C12H13BrS — CID 130826571

IUPAC7-bromo-4,6-diethyl-1-benzothiophene
SMILESCCc1cc(CC)c2ccsc2c1Br
InChIInChI=1S/C12H13BrS/c1-3-8-7-9(4-2)11(13)12-10(8)5-6-14-12/h5-7H,3-4H2,1-2H3
InChIKeyVVJIEVWYVIEQBK-UHFFFAOYSA-N
MW269.21 g/mol
LogP4.79
Rot. Bonds2

About 7-bromo-4,6-diethyl-1-benzothiophene

7-bromo-4,6-diethyl-1-benzothiophene (PubChem CID 130826571) has the molecular formula C12H13BrS and a molecular weight of 269.21 g/mol. Its IUPAC name is 7-bromo-4,6-diethyl-1-benzothiophene.

Molecular Properties

Compound Name7-bromo-4,6-diethyl-1-benzothiophene
PubChem CID130826571
Molecular FormulaC12H13BrS
Molecular Weight269.21 g/mol
Exact Mass267.99
IUPAC Name7-bromo-4,6-diethyl-1-benzothiophene
SMILESCCc1cc(CC)c2ccsc2c1Br
InChIInChI=1S/C12H13BrS/c1-3-8-7-9(4-2)11(13)12-10(8)5-6-14-12/h5-7H,3-4H2,1-2H3
InChIKeyVVJIEVWYVIEQBK-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-bromo-4,6-diethyl-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-4,6-diethyl-1-benzothiophene?
The IUPAC name of 7-bromo-4,6-diethyl-1-benzothiophene (CID 130826571) is 7-bromo-4,6-diethyl-1-benzothiophene.
What is the SMILES notation for 7-bromo-4,6-diethyl-1-benzothiophene?
The canonical SMILES for 7-bromo-4,6-diethyl-1-benzothiophene is CCc1cc(CC)c2ccsc2c1Br.
What is the InChIKey of 7-bromo-4,6-diethyl-1-benzothiophene?
The InChIKey is VVJIEVWYVIEQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrS/c1-3-8-7-9(4-2)11(13)12-10(8)5-6-14-12/h5-7H,3-4H2,1-2H3.
What are the key properties of 7-bromo-4,6-diethyl-1-benzothiophene?
7-bromo-4,6-diethyl-1-benzothiophene has a molecular weight of 269.21 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4,6-diethyl-1-benzothiophene is sourced from PubChem (CID 130826571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).