2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone

C12H16S2Se4 — CID 18430378

IUPAC2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone
SMILES[Se]=C(CC1CS1)C1[Se]CC[Se]C1C(=[Se])CC1CS1
InChIInChI=1S/C12H16S2Se4/c15-9(3-7-5-13-7)11-12(18-2-1-17-11)10(16)4-8-6-14-8/h7-8,11-12H,1-6H2
InChIKeyPPUNGLPUPJRZDH-UHFFFAOYSA-N
MW540.23 g/mol
LogP1.51
Rot. Bonds6

About 2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone

2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone (PubChem CID 18430378) has the molecular formula C12H16S2Se4 and a molecular weight of 540.23 g/mol. Its IUPAC name is 2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone.

Molecular Properties

Compound Name2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone
PubChem CID18430378
Molecular FormulaC12H16S2Se4
Molecular Weight540.23 g/mol
Exact Mass543.74
IUPAC Name2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone
SMILES[Se]=C(CC1CS1)C1[Se]CC[Se]C1C(=[Se])CC1CS1
InChIInChI=1S/C12H16S2Se4/c15-9(3-7-5-13-7)11-12(18-2-1-17-11)10(16)4-8-6-14-8/h7-8,11-12H,1-6H2
InChIKeyPPUNGLPUPJRZDH-UHFFFAOYSA-N
XLogP1.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.23
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone?
The IUPAC name of 2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone (CID 18430378) is 2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone.
What is the SMILES notation for 2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone?
The canonical SMILES for 2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone is [Se]=C(CC1CS1)C1[Se]CC[Se]C1C(=[Se])CC1CS1.
What is the InChIKey of 2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone?
The InChIKey is PPUNGLPUPJRZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S2Se4/c15-9(3-7-5-13-7)11-12(18-2-1-17-11)10(16)4-8-6-14-8/h7-8,11-12H,1-6H2.
What are the key properties of 2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone?
2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone has a molecular weight of 540.23 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiiran-2-yl)-1-[3-[2-(thiiran-2-yl)ethaneselenoyl]-1,4-diselenan-2-yl]ethaneselone is sourced from PubChem (CID 18430378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).