5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene

C16H14I4S3 — CID 139623680

IUPAC5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene
SMILESCCSc1cc(I)c(Sc2c(I)cc(SCC)cc2I)c(I)c1
InChIInChI=1S/C16H14I4S3/c1-3-21-9-5-11(17)15(12(18)6-9)23-16-13(19)7-10(22-4-2)8-14(16)20/h5-8H,3-4H2,1-2H3
InChIKeyRDEZABMALYXJMN-UHFFFAOYSA-N
MW810.10 g/mol
LogP8.48
Rot. Bonds6

About 5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene

5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene (PubChem CID 139623680) has the molecular formula C16H14I4S3 and a molecular weight of 810.10 g/mol. Its IUPAC name is 5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene.

Molecular Properties

Compound Name5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene
PubChem CID139623680
Molecular FormulaC16H14I4S3
Molecular Weight810.10 g/mol
Exact Mass809.64
IUPAC Name5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene
SMILESCCSc1cc(I)c(Sc2c(I)cc(SCC)cc2I)c(I)c1
InChIInChI=1S/C16H14I4S3/c1-3-21-9-5-11(17)15(12(18)6-9)23-16-13(19)7-10(22-4-2)8-14(16)20/h5-8H,3-4H2,1-2H3
InChIKeyRDEZABMALYXJMN-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.10
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene?
The IUPAC name of 5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene (CID 139623680) is 5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene.
What is the SMILES notation for 5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene?
The canonical SMILES for 5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene is CCSc1cc(I)c(Sc2c(I)cc(SCC)cc2I)c(I)c1.
What is the InChIKey of 5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene?
The InChIKey is RDEZABMALYXJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14I4S3/c1-3-21-9-5-11(17)15(12(18)6-9)23-16-13(19)7-10(22-4-2)8-14(16)20/h5-8H,3-4H2,1-2H3.
What are the key properties of 5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene?
5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene has a molecular weight of 810.10 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-2-(4-ethylsulfanyl-2,6-diiodophenyl)sulfanyl-1,3-diiodobenzene is sourced from PubChem (CID 139623680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).