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

C9H6I2S — CID 130805281

IUPAC3,6-diiodo-4-methyl-1-benzothiophene
SMILESCc1cc(I)cc2scc(I)c12
InChIInChI=1S/C9H6I2S/c1-5-2-6(10)3-8-9(5)7(11)4-12-8/h2-4H,1H3
InChIKeyUKCMATWSIZXLIJ-UHFFFAOYSA-N
MW400.02 g/mol
LogP4.42
Rot. Bonds

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

3,6-diiodo-4-methyl-1-benzothiophene (PubChem CID 130805281) has the molecular formula C9H6I2S and a molecular weight of 400.02 g/mol. Its IUPAC name is 3,6-diiodo-4-methyl-1-benzothiophene.

Molecular Properties

Compound Name3,6-diiodo-4-methyl-1-benzothiophene
PubChem CID130805281
Molecular FormulaC9H6I2S
Molecular Weight400.02 g/mol
Exact Mass399.83
IUPAC Name3,6-diiodo-4-methyl-1-benzothiophene
SMILESCc1cc(I)cc2scc(I)c12
InChIInChI=1S/C9H6I2S/c1-5-2-6(10)3-8-9(5)7(11)4-12-8/h2-4H,1H3
InChIKeyUKCMATWSIZXLIJ-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'}

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Related Compounds

4,6-diiodo-3-methyl-1-benzothiophene
CID 131218326
3-iodo-4-methyl-1-benzothiophen-6-amine
CID 130816506
4-iodo-3-methyl-6-methylsulfanyl-1-benzothiophene
CID 130821572
6-iodo-3,4-dimethoxy-1-benzothiophene
CID 131053482
3,4,6-trimethyl-1-benzothiophene
CID 20824554
6-iodo-5-methyl-1-benzothiophen-3-amine
CID 130788969
3-fluoro-4,6-dimethyl-1-benzothiophene
CID 130956380
4-iodo-3-methoxy-6-methyl-1-benzothiophene
CID 130941722
(3-iodo-4-methoxy-1-benzothiophen-6-yl)methanol
CID 130985890
6-ethoxy-3-iodo-1-benzothiophene-4-thiol
CID 131122618
3-iodo-6-methoxy-1-benzothiophene-4-carbaldehyde
CID 130900333
2-fluoro-6-iodo-4-methyl-1-benzothiophene
CID 130884856

Frequently Asked Questions

What is the IUPAC name of 3,6-diiodo-4-methyl-1-benzothiophene?
The IUPAC name of 3,6-diiodo-4-methyl-1-benzothiophene (CID 130805281) is 3,6-diiodo-4-methyl-1-benzothiophene.
What is the SMILES notation for 3,6-diiodo-4-methyl-1-benzothiophene?
The canonical SMILES for 3,6-diiodo-4-methyl-1-benzothiophene is Cc1cc(I)cc2scc(I)c12.
What is the InChIKey of 3,6-diiodo-4-methyl-1-benzothiophene?
The InChIKey is UKCMATWSIZXLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I2S/c1-5-2-6(10)3-8-9(5)7(11)4-12-8/h2-4H,1H3.
What are the key properties of 3,6-diiodo-4-methyl-1-benzothiophene?
3,6-diiodo-4-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 3,6-diiodo-4-methyl-1-benzothiophene is sourced from PubChem (CID 130805281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).