2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane

C12H20O2S2Se2 — CID 18410121

IUPAC2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane
SMILESC(OCC1C[Se]C(COCC2CS2)C[Se]1)C1CS1
InChIInChI=1S/C12H20O2S2Se2/c1(9-5-15-9)13-3-11-7-18-12(8-17-11)4-14-2-10-6-16-10/h9-12H,1-8H2
InChIKeyXRHBBKWNQTUTSX-UHFFFAOYSA-N
MW418.34 g/mol
LogP2.09
Rot. Bonds8

About 2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane

2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane (PubChem CID 18410121) has the molecular formula C12H20O2S2Se2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane.

Molecular Properties

Compound Name2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane
PubChem CID18410121
Molecular FormulaC12H20O2S2Se2
Molecular Weight418.34 g/mol
Exact Mass419.92
IUPAC Name2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane
SMILESC(OCC1C[Se]C(COCC2CS2)C[Se]1)C1CS1
InChIInChI=1S/C12H20O2S2Se2/c1(9-5-15-9)13-3-11-7-18-12(8-17-11)4-14-2-10-6-16-10/h9-12H,1-8H2
InChIKeyXRHBBKWNQTUTSX-UHFFFAOYSA-N
XLogP2.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane?
The IUPAC name of 2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane (CID 18410121) is 2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane.
What is the SMILES notation for 2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane?
The canonical SMILES for 2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane is C(OCC1C[Se]C(COCC2CS2)C[Se]1)C1CS1.
What is the InChIKey of 2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane?
The InChIKey is XRHBBKWNQTUTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S2Se2/c1(9-5-15-9)13-3-11-7-18-12(8-17-11)4-14-2-10-6-16-10/h9-12H,1-8H2.
What are the key properties of 2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane?
2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane has a molecular weight of 418.34 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane is sourced from PubChem (CID 18410121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).