1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane

C18H16I2O2S2 — CID 12963804

IUPAC1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane
SMILESIC12C3C4C1C1C2C3C41COSSOCC12C3C4C1C1C2C3C41I
InChIInChI=1S/C18H16I2O2S2/c19-17-9-3-10(17)5-11(17)4(9)15(3,5)1-21-23-24-22-2-16-6-12-7(16)14-8(16)13(6)18(12,14)20/h3-14H,1-2H2
InChIKeyLSXBVXJIJMDMQK-UHFFFAOYSA-N
MW582.27 g/mol
LogP4.08
Rot. Bonds7

About 1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane

1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane (PubChem CID 12963804) has the molecular formula C18H16I2O2S2 and a molecular weight of 582.27 g/mol. Its IUPAC name is 1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane.

Molecular Properties

Compound Name1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane
PubChem CID12963804
Molecular FormulaC18H16I2O2S2
Molecular Weight582.27 g/mol
Exact Mass581.87
IUPAC Name1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane
SMILESIC12C3C4C1C1C2C3C41COSSOCC12C3C4C1C1C2C3C41I
InChIInChI=1S/C18H16I2O2S2/c19-17-9-3-10(17)5-11(17)4(9)15(3,5)1-21-23-24-22-2-16-6-12-7(16)14-8(16)13(6)18(12,14)20/h3-14H,1-2H2
InChIKeyLSXBVXJIJMDMQK-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.27
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane?
The IUPAC name of 1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane (CID 12963804) is 1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane.
What is the SMILES notation for 1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane?
The canonical SMILES for 1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane is IC12C3C4C1C1C2C3C41COSSOCC12C3C4C1C1C2C3C41I.
What is the InChIKey of 1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane?
The InChIKey is LSXBVXJIJMDMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16I2O2S2/c19-17-9-3-10(17)5-11(17)4(9)15(3,5)1-21-23-24-22-2-16-6-12-7(16)14-8(16)13(6)18(12,14)20/h3-14H,1-2H2.
What are the key properties of 1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane?
1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane has a molecular weight of 582.27 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[[(4-iodocuban-1-yl)methoxydisulfanyl]oxymethyl]cubane is sourced from PubChem (CID 12963804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).