3,4-dibromo-2-methyl-1-benzothiophene

C9H6Br2S — CID 131074757

IUPAC3,4-dibromo-2-methyl-1-benzothiophene
SMILESCc1sc2cccc(Br)c2c1Br
InChIInChI=1S/C9H6Br2S/c1-5-9(11)8-6(10)3-2-4-7(8)12-5/h2-4H,1H3
InChIKeyMJSKPDBZOWFNRM-UHFFFAOYSA-N
MW306.02 g/mol
LogP4.73
Rot. Bonds

About 3,4-dibromo-2-methyl-1-benzothiophene

3,4-dibromo-2-methyl-1-benzothiophene (PubChem CID 131074757) has the molecular formula C9H6Br2S and a molecular weight of 306.02 g/mol. Its IUPAC name is 3,4-dibromo-2-methyl-1-benzothiophene.

Molecular Properties

Compound Name3,4-dibromo-2-methyl-1-benzothiophene
PubChem CID131074757
Molecular FormulaC9H6Br2S
Molecular Weight306.02 g/mol
Exact Mass303.86
IUPAC Name3,4-dibromo-2-methyl-1-benzothiophene
SMILESCc1sc2cccc(Br)c2c1Br
InChIInChI=1S/C9H6Br2S/c1-5-9(11)8-6(10)3-2-4-7(8)12-5/h2-4H,1H3
InChIKeyMJSKPDBZOWFNRM-UHFFFAOYSA-N
XLogP4.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.02
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,4-dibromo-2-methyl-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 3,4-dibromo-2-methyl-1-benzothiophene?
The IUPAC name of 3,4-dibromo-2-methyl-1-benzothiophene (CID 131074757) is 3,4-dibromo-2-methyl-1-benzothiophene.
What is the SMILES notation for 3,4-dibromo-2-methyl-1-benzothiophene?
The canonical SMILES for 3,4-dibromo-2-methyl-1-benzothiophene is Cc1sc2cccc(Br)c2c1Br.
What is the InChIKey of 3,4-dibromo-2-methyl-1-benzothiophene?
The InChIKey is MJSKPDBZOWFNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2S/c1-5-9(11)8-6(10)3-2-4-7(8)12-5/h2-4H,1H3.
What are the key properties of 3,4-dibromo-2-methyl-1-benzothiophene?
3,4-dibromo-2-methyl-1-benzothiophene has a molecular weight of 306.02 g/mol, XLogP of 4.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-methyl-1-benzothiophene is sourced from PubChem (CID 131074757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).