2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane

C22H32O4S4Se4 — CID 10930812

IUPAC2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane
SMILESCSC1=C(SCCOC2CCCCO2)[Se]/C(=C2\[Se]C(SC)=C(SCCOC3CCCCO3)[Se]2)[Se]1
InChIInChI=1S/C22H32O4S4Se4/c1-27-17-19(29-13-11-25-15-7-3-5-9-23-15)33-21(31-17)22-32-18(28-2)20(34-22)30-14-12-26-16-8-4-6-10-24-16/h15-16H,3-14H2,1-2H3/b22-21+
InChIKeyMPPSIHPHGWQLGJ-QURGRASLSA-N
MW804.60 g/mol
LogP4.49
Rot. Bonds12

About 2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane

2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane (PubChem CID 10930812) has the molecular formula C22H32O4S4Se4 and a molecular weight of 804.60 g/mol. Its IUPAC name is 2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane.

Molecular Properties

Compound Name2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane
PubChem CID10930812
Molecular FormulaC22H32O4S4Se4
Molecular Weight804.60 g/mol
Exact Mass807.78
IUPAC Name2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane
SMILESCSC1=C(SCCOC2CCCCO2)[Se]/C(=C2\[Se]C(SC)=C(SCCOC3CCCCO3)[Se]2)[Se]1
InChIInChI=1S/C22H32O4S4Se4/c1-27-17-19(29-13-11-25-15-7-3-5-9-23-15)33-21(31-17)22-32-18(28-2)20(34-22)30-14-12-26-16-8-4-6-10-24-16/h15-16H,3-14H2,1-2H3/b22-21+
InChIKeyMPPSIHPHGWQLGJ-QURGRASLSA-N
XLogP4.49
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.60
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane?
The IUPAC name of 2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane (CID 10930812) is 2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane.
What is the SMILES notation for 2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane?
The canonical SMILES for 2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane is CSC1=C(SCCOC2CCCCO2)[Se]/C(=C2\[Se]C(SC)=C(SCCOC3CCCCO3)[Se]2)[Se]1.
What is the InChIKey of 2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane?
The InChIKey is MPPSIHPHGWQLGJ-QURGRASLSA-N. The full InChI is InChI=1S/C22H32O4S4Se4/c1-27-17-19(29-13-11-25-15-7-3-5-9-23-15)33-21(31-17)22-32-18(28-2)20(34-22)30-14-12-26-16-8-4-6-10-24-16/h15-16H,3-14H2,1-2H3/b22-21+.
What are the key properties of 2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane?
2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane has a molecular weight of 804.60 g/mol, XLogP of 4.49, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2E)-5-methylsulfanyl-2-[4-methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenol-2-ylidene]-1,3-diselenol-4-yl]sulfanyl]ethoxy]oxane is sourced from PubChem (CID 10930812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).