4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone

C12H18O2S2Se3 — CID 10994652

IUPAC4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone
SMILESCCSc1[se]c(=[Se])[se]c1SCCOC1CCCCO1
InChIInChI=1S/C12H18O2S2Se3/c1-2-15-10-11(19-12(17)18-10)16-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3
InChIKeyFJWSRRKJKRPHFK-UHFFFAOYSA-N
MW495.29 g/mol
LogP2.25
Rot. Bonds7

About 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone

4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone (PubChem CID 10994652) has the molecular formula C12H18O2S2Se3 and a molecular weight of 495.29 g/mol. Its IUPAC name is 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone.

Molecular Properties

Compound Name4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone
PubChem CID10994652
Molecular FormulaC12H18O2S2Se3
Molecular Weight495.29 g/mol
Exact Mass497.82
IUPAC Name4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone
SMILESCCSc1[se]c(=[Se])[se]c1SCCOC1CCCCO1
InChIInChI=1S/C12H18O2S2Se3/c1-2-15-10-11(19-12(17)18-10)16-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3
InChIKeyFJWSRRKJKRPHFK-UHFFFAOYSA-N
XLogP2.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone?
The IUPAC name of 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone (CID 10994652) is 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone.
What is the SMILES notation for 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone?
The canonical SMILES for 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone is CCSc1[se]c(=[Se])[se]c1SCCOC1CCCCO1.
What is the InChIKey of 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone?
The InChIKey is FJWSRRKJKRPHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S2Se3/c1-2-15-10-11(19-12(17)18-10)16-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3.
What are the key properties of 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone?
4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone has a molecular weight of 495.29 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone is sourced from PubChem (CID 10994652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).