4-benzyl-2-iododibenzothiophene

C19H13IS — CID 134337707

IUPAC4-benzyl-2-iododibenzothiophene
SMILESIc1cc(Cc2ccccc2)c2sc3ccccc3c2c1
InChIInChI=1S/C19H13IS/c20-15-11-14(10-13-6-2-1-3-7-13)19-17(12-15)16-8-4-5-9-18(16)21-19/h1-9,11-12H,10H2
InChIKeyMHZICPABJLJCMD-UHFFFAOYSA-N
MW400.28 g/mol
LogP6.25
Rot. Bonds2

About 4-benzyl-2-iododibenzothiophene

4-benzyl-2-iododibenzothiophene (PubChem CID 134337707) has the molecular formula C19H13IS and a molecular weight of 400.28 g/mol. Its IUPAC name is 4-benzyl-2-iododibenzothiophene.

Molecular Properties

Compound Name4-benzyl-2-iododibenzothiophene
PubChem CID134337707
Molecular FormulaC19H13IS
Molecular Weight400.28 g/mol
Exact Mass399.98
IUPAC Name4-benzyl-2-iododibenzothiophene
SMILESIc1cc(Cc2ccccc2)c2sc3ccccc3c2c1
InChIInChI=1S/C19H13IS/c20-15-11-14(10-13-6-2-1-3-7-13)19-17(12-15)16-8-4-5-9-18(16)21-19/h1-9,11-12H,10H2
InChIKeyMHZICPABJLJCMD-UHFFFAOYSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 56.25
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-(dibenzothiophen-4-ylmethyl)-7-iododibenzofuran
CID 170276111
2-benzyl-6-methyldibenzothiophene
CID 155004541
4-benzyldibenzothiophen-3-amine
CID 137417434
1-benzyl-8-naphthalen-1-yldibenzothiophene
CID 142353008
2-benzyl-3-(2-benzyl-1-benzothiophen-3-yl)-1-benzothiophene
CID 23525983
2-[(2-methylphenyl)methyl]dibenzothiophene
CID 135219412
4-iodo-2-methyldibenzothiophene
CID 134396873
3-iododibenzothiophene
CID 86150547
2-iodo-4-methylthioxanthen-9-one
CID 145386741
4-benzyl-2-dibenzothiophen-4-ylpyridine
CID 162707665
2-(dibenzothiophen-4-ylmethyl)benzaldehyde
CID 13147279
ethane;4-ethyldibenzothiophene
CID 123227550

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-iododibenzothiophene?
The IUPAC name of 4-benzyl-2-iododibenzothiophene (CID 134337707) is 4-benzyl-2-iododibenzothiophene.
What is the SMILES notation for 4-benzyl-2-iododibenzothiophene?
The canonical SMILES for 4-benzyl-2-iododibenzothiophene is Ic1cc(Cc2ccccc2)c2sc3ccccc3c2c1.
What is the InChIKey of 4-benzyl-2-iododibenzothiophene?
The InChIKey is MHZICPABJLJCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13IS/c20-15-11-14(10-13-6-2-1-3-7-13)19-17(12-15)16-8-4-5-9-18(16)21-19/h1-9,11-12H,10H2.
What are the key properties of 4-benzyl-2-iododibenzothiophene?
4-benzyl-2-iododibenzothiophene has a molecular weight of 400.28 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-iododibenzothiophene is sourced from PubChem (CID 134337707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).