4,6-diiodo-3-methyl-1-benzothiophene

C9H6I2S — CID 131218326

IUPAC4,6-diiodo-3-methyl-1-benzothiophene
SMILESCc1csc2cc(I)cc(I)c12
InChIInChI=1S/C9H6I2S/c1-5-4-12-8-3-6(10)2-7(11)9(5)8/h2-4H,1H3
InChIKeyWSFWOIGKVCZOIY-UHFFFAOYSA-N
MW400.02 g/mol
LogP4.42
Rot. Bonds

About 4,6-diiodo-3-methyl-1-benzothiophene

4,6-diiodo-3-methyl-1-benzothiophene (PubChem CID 131218326) has the molecular formula C9H6I2S and a molecular weight of 400.02 g/mol. Its IUPAC name is 4,6-diiodo-3-methyl-1-benzothiophene.

Molecular Properties

Compound Name4,6-diiodo-3-methyl-1-benzothiophene
PubChem CID131218326
Molecular FormulaC9H6I2S
Molecular Weight400.02 g/mol
Exact Mass399.83
IUPAC Name4,6-diiodo-3-methyl-1-benzothiophene
SMILESCc1csc2cc(I)cc(I)c12
InChIInChI=1S/C9H6I2S/c1-5-4-12-8-3-6(10)2-7(11)9(5)8/h2-4H,1H3
InChIKeyWSFWOIGKVCZOIY-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.02
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,6-diiodo-3-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

Related Compounds

3,6-diiodo-4-methyl-1-benzothiophene
CID 130805281
4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene
CID 130821572
3-iodo-4-methyl-1-benzothiophen-6-amine
CID 130816506
3,4,6-trimethyl-1-benzothiophene
CID 20824554
6-iodo-3,4-dimethoxy-1-benzothiophene
CID 131053482
4-iodo-3-methoxy-6-methyl-1-benzothiophene
CID 130941722
4-bromo-3-methyl-1-benzothiophen-6-amine
CID 130961025
4-iodo-3,7-dimethyl-1-benzothiophene
CID 131029346
(4-bromo-3-methyl-1-benzothiophen-6-yl)methanol
CID 130839310
(6-chloro-3-methyl-1-benzothiophen-4-yl)methanol
CID 130884325
6-(chloromethyl)-4-fluoro-3-methyl-1-benzothiophene
CID 130955998
6-iodo-5-methyl-1-benzothiophen-3-amine
CID 130788969

Frequently Asked Questions

What is the IUPAC name of 4,6-diiodo-3-methyl-1-benzothiophene?
The IUPAC name of 4,6-diiodo-3-methyl-1-benzothiophene (CID 131218326) is 4,6-diiodo-3-methyl-1-benzothiophene.
What is the SMILES notation for 4,6-diiodo-3-methyl-1-benzothiophene?
The canonical SMILES for 4,6-diiodo-3-methyl-1-benzothiophene is Cc1csc2cc(I)cc(I)c12.
What is the InChIKey of 4,6-diiodo-3-methyl-1-benzothiophene?
The InChIKey is WSFWOIGKVCZOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I2S/c1-5-4-12-8-3-6(10)2-7(11)9(5)8/h2-4H,1H3.
What are the key properties of 4,6-diiodo-3-methyl-1-benzothiophene?
4,6-diiodo-3-methyl-1-benzothiophene has a molecular weight of 400.02 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diiodo-3-methyl-1-benzothiophene is sourced from PubChem (CID 131218326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).