1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane

C18H18O2S2 — CID 12963803

IUPAC1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane
SMILESC(OSSOCC12C3C4C5C3C1C5C42)C12C3C4C5C3C1C5C42
InChIInChI=1S/C18H18O2S2/c1(17-11-5-3-6(11)13(17)7(3)12(5)17)19-21-22-20-2-18-14-8-4-9(14)16(18)10(4)15(8)18/h3-16H,1-2H2
InChIKeyVTXNTEIKJDDUDP-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.97
Rot. Bonds7

About 1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane

1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane (PubChem CID 12963803) has the molecular formula C18H18O2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane.

Molecular Properties

Compound Name1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane
PubChem CID12963803
Molecular FormulaC18H18O2S2
Molecular Weight330.47 g/mol
Exact Mass330.07
IUPAC Name1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane
SMILESC(OSSOCC12C3C4C5C3C1C5C42)C12C3C4C5C3C1C5C42
InChIInChI=1S/C18H18O2S2/c1(17-11-5-3-6(11)13(17)7(3)12(5)17)19-21-22-20-2-18-14-8-4-9(14)16(18)10(4)15(8)18/h3-16H,1-2H2
InChIKeyVTXNTEIKJDDUDP-UHFFFAOYSA-N
XLogP2.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane?
The IUPAC name of 1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane (CID 12963803) is 1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane.
What is the SMILES notation for 1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane?
The canonical SMILES for 1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane is C(OSSOCC12C3C4C5C3C1C5C42)C12C3C4C5C3C1C5C42.
What is the InChIKey of 1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane?
The InChIKey is VTXNTEIKJDDUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S2/c1(17-11-5-3-6(11)13(17)7(3)12(5)17)19-21-22-20-2-18-14-8-4-9(14)16(18)10(4)15(8)18/h3-16H,1-2H2.
What are the key properties of 1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane?
1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane has a molecular weight of 330.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(cuban-1-ylmethoxydisulfanyl)oxymethyl]cubane is sourced from PubChem (CID 12963803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).