2-benzyl-4-ethylsulfanyl-3,5-diiodofuran

C13H12I2OS — CID 101455669

IUPAC2-benzyl-4-ethylsulfanyl-3,5-diiodofuran
SMILESCCSc1c(I)oc(Cc2ccccc2)c1I
InChIInChI=1S/C13H12I2OS/c1-2-17-12-11(14)10(16-13(12)15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyDVMUSPPTHYFZMV-UHFFFAOYSA-N
MW470.11 g/mol
LogP5.19
Rot. Bonds4

About 2-benzyl-4-ethylsulfanyl-3,5-diiodofuran

2-benzyl-4-ethylsulfanyl-3,5-diiodofuran (PubChem CID 101455669) has the molecular formula C13H12I2OS and a molecular weight of 470.11 g/mol. Its IUPAC name is 2-benzyl-4-ethylsulfanyl-3,5-diiodofuran.

Molecular Properties

Compound Name2-benzyl-4-ethylsulfanyl-3,5-diiodofuran
PubChem CID101455669
Molecular FormulaC13H12I2OS
Molecular Weight470.11 g/mol
Exact Mass469.87
IUPAC Name2-benzyl-4-ethylsulfanyl-3,5-diiodofuran
SMILESCCSc1c(I)oc(Cc2ccccc2)c1I
InChIInChI=1S/C13H12I2OS/c1-2-17-12-11(14)10(16-13(12)15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyDVMUSPPTHYFZMV-UHFFFAOYSA-N
XLogP5.19
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.11
LogP ≤ 55.19
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

3-benzyl-2-pentyl-1-benzofuran
CID 101375097
3-benzyl-2-ethylsulfanyl-1H-indole
CID 11414484
phenyl(113C)methylbenzene
CID 11194569
2-benzyl-5-phenyl-3,4-dipropylfuran
CID 102050941
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
ethylsulfanylbenzene;dihydrochloride
CID 18353835
1-benzyl-2-benzofuran
CID 12618140
4-benzyl-5-ethylsulfanyldithiole-3-thione
CID 10891400
1-(2-benzyl-1-benzofuran-3-yl)ethanone
CID 13024727
benzylbenzene;ethane;methanamine
CID 54117827
benzylbenzene;methoxymethane
CID 161110966

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethylsulfanyl-3,5-diiodofuran?
The IUPAC name of 2-benzyl-4-ethylsulfanyl-3,5-diiodofuran (CID 101455669) is 2-benzyl-4-ethylsulfanyl-3,5-diiodofuran.
What is the SMILES notation for 2-benzyl-4-ethylsulfanyl-3,5-diiodofuran?
The canonical SMILES for 2-benzyl-4-ethylsulfanyl-3,5-diiodofuran is CCSc1c(I)oc(Cc2ccccc2)c1I.
What is the InChIKey of 2-benzyl-4-ethylsulfanyl-3,5-diiodofuran?
The InChIKey is DVMUSPPTHYFZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12I2OS/c1-2-17-12-11(14)10(16-13(12)15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of 2-benzyl-4-ethylsulfanyl-3,5-diiodofuran?
2-benzyl-4-ethylsulfanyl-3,5-diiodofuran has a molecular weight of 470.11 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethylsulfanyl-3,5-diiodofuran is sourced from PubChem (CID 101455669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).