3-iododibenzothiophene

C12H7IS — CID 86150547

IUPAC3-iododibenzothiophene
SMILESIc1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H7IS/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H
InChIKeyAGNFBTRVRIGHAS-UHFFFAOYSA-N
MW310.16 g/mol
LogP4.66
Rot. Bonds

About 3-iododibenzothiophene

3-iododibenzothiophene (PubChem CID 86150547) has the molecular formula C12H7IS and a molecular weight of 310.16 g/mol. Its IUPAC name is 3-iododibenzothiophene.

Molecular Properties

Compound Name3-iododibenzothiophene
PubChem CID86150547
Molecular FormulaC12H7IS
Molecular Weight310.16 g/mol
Exact Mass309.93
IUPAC Name3-iododibenzothiophene
SMILESIc1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H7IS/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H
InChIKeyAGNFBTRVRIGHAS-UHFFFAOYSA-N
XLogP4.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 54.66
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

3-(3-iodophenyl)dibenzothiophene
CID 156570976
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
2-(4-iodophenyl)dibenzothiophene
CID 118465203
dibenzothiophene;methane
CID 162233710
N-(4-iodophenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 142715334
bis(dibenzothiophene);ethane
CID 143921746
9-dibenzothiophen-3-yl-18-(4-iodophenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 146775593
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646
dibenzothiophene;formaldehyde
CID 20556925
11-(4-iodophenyl)-[1]benzothiolo[3,2-b]carbazole
CID 126517447
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
11-fluoren-9-ylidenefluoreno[3,2-b][1]benzothiole
CID 134951184

Frequently Asked Questions

What is the IUPAC name of 3-iododibenzothiophene?
The IUPAC name of 3-iododibenzothiophene (CID 86150547) is 3-iododibenzothiophene.
What is the SMILES notation for 3-iododibenzothiophene?
The canonical SMILES for 3-iododibenzothiophene is Ic1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 3-iododibenzothiophene?
The InChIKey is AGNFBTRVRIGHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7IS/c13-8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-7H.
What are the key properties of 3-iododibenzothiophene?
3-iododibenzothiophene has a molecular weight of 310.16 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iododibenzothiophene is sourced from PubChem (CID 86150547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).