8-iodo-1-methyldibenzothiophene

C13H9IS — CID 149218010

IUPAC8-iodo-1-methyldibenzothiophene
SMILESCc1cccc2sc3ccc(I)cc3c12
InChIInChI=1S/C13H9IS/c1-8-3-2-4-12-13(8)10-7-9(14)5-6-11(10)15-12/h2-7H,1H3
InChIKeyXHWPTOWDOUIXOG-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.97
Rot. Bonds

About 8-iodo-1-methyldibenzothiophene

8-iodo-1-methyldibenzothiophene (PubChem CID 149218010) has the molecular formula C13H9IS and a molecular weight of 324.19 g/mol. Its IUPAC name is 8-iodo-1-methyldibenzothiophene.

Molecular Properties

Compound Name8-iodo-1-methyldibenzothiophene
PubChem CID149218010
Molecular FormulaC13H9IS
Molecular Weight324.19 g/mol
Exact Mass323.95
IUPAC Name8-iodo-1-methyldibenzothiophene
SMILESCc1cccc2sc3ccc(I)cc3c12
InChIInChI=1S/C13H9IS/c1-8-3-2-4-12-13(8)10-7-9(14)5-6-11(10)15-12/h2-7H,1H3
InChIKeyXHWPTOWDOUIXOG-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 54.97
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

1-methyldibenzothiophene
CID 23839
1-methyl-8-(2-methyldibenzothiophen-3-yl)dibenzothiophene
CID 175613525
3-iododibenzothiophene
CID 86150547
2,8-dimethylthieno[3,2-b][1]benzothiole
CID 155307998
1,3-dibromo-8-iododibenzothiophene
CID 129179057
1-methyl-8-(8-methyliodanuidyldibenzothiophen-3-yl)dibenzothiophene
CID 163428736
2-bromo-8-iododibenzothiophene
CID 90306270
2,3,5-triiodo-1-benzothiophene
CID 130941786
1,3-dibromo-9-methyldibenzothiophene
CID 145318369
1-[3-(2-methylphenyl)phenyl]dibenzothiophene
CID 146397329
2-iodo-4-methylthioxanthen-9-one
CID 145386741
3-(difluoromethyl)-2-iodo-4-methyl-1-benzothiophene
CID 131060261

Frequently Asked Questions

What is the IUPAC name of 8-iodo-1-methyldibenzothiophene?
The IUPAC name of 8-iodo-1-methyldibenzothiophene (CID 149218010) is 8-iodo-1-methyldibenzothiophene.
What is the SMILES notation for 8-iodo-1-methyldibenzothiophene?
The canonical SMILES for 8-iodo-1-methyldibenzothiophene is Cc1cccc2sc3ccc(I)cc3c12.
What is the InChIKey of 8-iodo-1-methyldibenzothiophene?
The InChIKey is XHWPTOWDOUIXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IS/c1-8-3-2-4-12-13(8)10-7-9(14)5-6-11(10)15-12/h2-7H,1H3.
What are the key properties of 8-iodo-1-methyldibenzothiophene?
8-iodo-1-methyldibenzothiophene has a molecular weight of 324.19 g/mol, XLogP of 4.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodo-1-methyldibenzothiophene is sourced from PubChem (CID 149218010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).