4-iodo-2-methyldibenzothiophene

C13H9IS — CID 134396873

IUPAC4-iodo-2-methyldibenzothiophene
SMILESCc1cc(I)c2sc3ccccc3c2c1
InChIInChI=1S/C13H9IS/c1-8-6-10-9-4-2-3-5-12(9)15-13(10)11(14)7-8/h2-7H,1H3
InChIKeyUZCQKSNTEMTNJD-UHFFFAOYSA-N
MW324.19 g/mol
LogP4.97
Rot. Bonds

About 4-iodo-2-methyldibenzothiophene

4-iodo-2-methyldibenzothiophene (PubChem CID 134396873) has the molecular formula C13H9IS and a molecular weight of 324.19 g/mol. Its IUPAC name is 4-iodo-2-methyldibenzothiophene.

Molecular Properties

Compound Name4-iodo-2-methyldibenzothiophene
PubChem CID134396873
Molecular FormulaC13H9IS
Molecular Weight324.19 g/mol
Exact Mass323.95
IUPAC Name4-iodo-2-methyldibenzothiophene
SMILESCc1cc(I)c2sc3ccccc3c2c1
InChIInChI=1S/C13H9IS/c1-8-6-10-9-4-2-3-5-12(9)15-13(10)11(14)7-8/h2-7H,1H3
InChIKeyUZCQKSNTEMTNJD-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

2,3,4-trimethyldibenzothiophene
CID 15818020
N-methyl-N-(4-methylphenyl)dibenzothiophen-4-amine
CID 138652425
2,6-di(dibenzothiophen-4-yl)-4-methylphenol
CID 67087347
bis(dibenzothiophene);ethane
CID 143921746
8,9-diiodo-5,15,25-trithiaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2,4(12),6,8,10,13,17,19,21,23,26-dodecaene
CID 166787448
1-methyl-[1]benzothiolo[2,3-c]pyran-3-one
CID 14176043
9-N,10-N-di(dibenzothiophen-4-yl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine
CID 58461923
12-methyl-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,19-nonaene-17,18-dione
CID 141183385
4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
N-dibenzothiophen-3-yl-6-iododibenzothiophen-3-amine
CID 155205215
2-iodo-4-methylthioxanthen-9-one
CID 145386741
dibenzothiophene;methane
CID 162233710

Frequently Asked Questions

What is the IUPAC name of 4-iodo-2-methyldibenzothiophene?
The IUPAC name of 4-iodo-2-methyldibenzothiophene (CID 134396873) is 4-iodo-2-methyldibenzothiophene.
What is the SMILES notation for 4-iodo-2-methyldibenzothiophene?
The canonical SMILES for 4-iodo-2-methyldibenzothiophene is Cc1cc(I)c2sc3ccccc3c2c1.
What is the InChIKey of 4-iodo-2-methyldibenzothiophene?
The InChIKey is UZCQKSNTEMTNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9IS/c1-8-6-10-9-4-2-3-5-12(9)15-13(10)11(14)7-8/h2-7H,1H3.
What are the key properties of 4-iodo-2-methyldibenzothiophene?
4-iodo-2-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 4-iodo-2-methyldibenzothiophene is sourced from PubChem (CID 134396873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).