4,6-diiodo-7-methylsulfanyl-1-benzothiophene

C9H6I2S2 — CID 130805428

IUPAC4,6-diiodo-7-methylsulfanyl-1-benzothiophene
SMILESCSc1c(I)cc(I)c2ccsc12
InChIInChI=1S/C9H6I2S2/c1-12-9-7(11)4-6(10)5-2-3-13-8(5)9/h2-4H,1H3
InChIKeyYNUCTSXBAYSMDQ-UHFFFAOYSA-N
MW432.09 g/mol
LogP4.83
Rot. Bonds1

About 4,6-diiodo-7-methylsulfanyl-1-benzothiophene

4,6-diiodo-7-methylsulfanyl-1-benzothiophene (PubChem CID 130805428) has the molecular formula C9H6I2S2 and a molecular weight of 432.09 g/mol. Its IUPAC name is 4,6-diiodo-7-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name4,6-diiodo-7-methylsulfanyl-1-benzothiophene
PubChem CID130805428
Molecular FormulaC9H6I2S2
Molecular Weight432.09 g/mol
Exact Mass431.80
IUPAC Name4,6-diiodo-7-methylsulfanyl-1-benzothiophene
SMILESCSc1c(I)cc(I)c2ccsc12
InChIInChI=1S/C9H6I2S2/c1-12-9-7(11)4-6(10)5-2-3-13-8(5)9/h2-4H,1H3
InChIKeyYNUCTSXBAYSMDQ-UHFFFAOYSA-N
XLogP4.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.09
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,7-diiodo-4-methylsulfanyl-1-benzothiophene
CID 130969546
7-fluoro-5-iodo-4-methylsulfanyl-1-benzothiophene
CID 130913449
4,6-diiodo-7-methoxy-1-benzothiophene
CID 130926208
7-ethyl-4-iodo-6-methylsulfanyl-1-benzothiophene
CID 131196112
7-ethyl-5-iodo-6-methylsulfanyl-1-benzothiophene
CID 130854626
4,6-diiodo-1-benzothiophene-7-thiol
CID 130969520
6-fluoro-4,7-diiodo-1-benzothiophene
CID 130883078
6,7-difluoro-4-iodo-1-benzothiophene
CID 130877264
4-iodo-6,7-dimethoxy-1-benzothiophene
CID 131033981
6-methyl-7-methylsulfanyl-1-benzothiophene-4-thiol
CID 130913391
4-fluoro-5-iodo-7-methylsulfanyl-1-benzothiophene
CID 131145532
6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 130821648

Frequently Asked Questions

What is the IUPAC name of 4,6-diiodo-7-methylsulfanyl-1-benzothiophene?
The IUPAC name of 4,6-diiodo-7-methylsulfanyl-1-benzothiophene (CID 130805428) is 4,6-diiodo-7-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 4,6-diiodo-7-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 4,6-diiodo-7-methylsulfanyl-1-benzothiophene is CSc1c(I)cc(I)c2ccsc12.
What is the InChIKey of 4,6-diiodo-7-methylsulfanyl-1-benzothiophene?
The InChIKey is YNUCTSXBAYSMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6I2S2/c1-12-9-7(11)4-6(10)5-2-3-13-8(5)9/h2-4H,1H3.
What are the key properties of 4,6-diiodo-7-methylsulfanyl-1-benzothiophene?
4,6-diiodo-7-methylsulfanyl-1-benzothiophene has a molecular weight of 432.09 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diiodo-7-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 130805428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).