1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol

C12H20S2Se4 — CID 173200709

IUPAC1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol
SMILES[SeH]C(CC1CS1)C1C[Se]C(C([SeH])CC2CS2)[Se]C1
InChIInChI=1S/C12H20S2Se4/c15-10(1-8-3-13-8)7-5-17-12(18-6-7)11(16)2-9-4-14-9/h7-12,15-16H,1-6H2
InChIKeyKTQWFSRNPHBDHG-UHFFFAOYSA-N
MW544.27 g/mol
LogP2.00
Rot. Bonds6

About 1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol

1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol (PubChem CID 173200709) has the molecular formula C12H20S2Se4 and a molecular weight of 544.27 g/mol. Its IUPAC name is 1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol.

Molecular Properties

Compound Name1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol
PubChem CID173200709
Molecular FormulaC12H20S2Se4
Molecular Weight544.27 g/mol
Exact Mass547.77
IUPAC Name1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol
SMILES[SeH]C(CC1CS1)C1C[Se]C(C([SeH])CC2CS2)[Se]C1
InChIInChI=1S/C12H20S2Se4/c15-10(1-8-3-13-8)7-5-17-12(18-6-7)11(16)2-9-4-14-9/h7-12,15-16H,1-6H2
InChIKeyKTQWFSRNPHBDHG-UHFFFAOYSA-N
XLogP2.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[1-tellanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenolan-4-yl]-2-(thiiran-2-yl)ethanetellurol
CID 173200720
2-(thiiran-2-yl)ethane-1,1-diselenol
CID 174438951
2-[[5-(thiiran-2-ylmethoxymethyl)-1,4-diselenan-2-yl]methoxymethyl]thiirane
CID 18410121
2-[[2-(thiiran-2-ylmethoxy)-1,3-diselenan-5-yl]oxymethyl]thiirane
CID 18410082
2-(thiiran-2-yl)acetaldehyde
CID 173123959
(2S)-2-(chloromethyl)thiirane
CID 7157115
2-[[5-(thiiran-2-ylmethylsulfanyl)-1,3-diselenolan-4-yl]sulfanylmethyl]thiirane
CID 87188336
[5-(hydroxymethyl)-1,4-dithian-2-yl]methanol
CID 22237254
1-[2-[2-selanylidene-3-(thiiran-2-yl)propyl]-1,3-diselenolan-4-yl]-3-(thiiran-2-yl)propane-2-selone
CID 87948890
2-[[3,5-bis(thiiran-2-ylmethyl)cyclohexyl]methyl]thiirane
CID 87707235
2-pentan-2-ylthiirane
CID 123614028
2-(methoxymethyl)thiirane
CID 29837

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol?
The IUPAC name of 1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol (CID 173200709) is 1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol.
What is the SMILES notation for 1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol?
The canonical SMILES for 1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol is [SeH]C(CC1CS1)C1C[Se]C(C([SeH])CC2CS2)[Se]C1.
What is the InChIKey of 1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol?
The InChIKey is KTQWFSRNPHBDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S2Se4/c15-10(1-8-3-13-8)7-5-17-12(18-6-7)11(16)2-9-4-14-9/h7-12,15-16H,1-6H2.
What are the key properties of 1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol?
1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol has a molecular weight of 544.27 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-selanyl-2-(thiiran-2-yl)ethyl]-1,3-diselenan-5-yl]-2-(thiiran-2-yl)ethaneselenol is sourced from PubChem (CID 173200709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).