4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione

C12H18O2S3Se2 — CID 11070356

IUPAC4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione
SMILESCC[Se]c1[se]c(=S)sc1SCCOC1CCCCO1
InChIInChI=1S/C12H18O2S3Se2/c1-2-18-11-10(17-12(15)19-11)16-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3
InChIKeyVABAQVYUWIXJAI-UHFFFAOYSA-N
MW448.40 g/mol
LogP2.94
Rot. Bonds7

About 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione

4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione (PubChem CID 11070356) has the molecular formula C12H18O2S3Se2 and a molecular weight of 448.40 g/mol. Its IUPAC name is 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione.

Molecular Properties

Compound Name4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione
PubChem CID11070356
Molecular FormulaC12H18O2S3Se2
Molecular Weight448.40 g/mol
Exact Mass449.88
IUPAC Name4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione
SMILESCC[Se]c1[se]c(=S)sc1SCCOC1CCCCO1
InChIInChI=1S/C12H18O2S3Se2/c1-2-18-11-10(17-12(15)19-11)16-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3
InChIKeyVABAQVYUWIXJAI-UHFFFAOYSA-N
XLogP2.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione?
The IUPAC name of 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione (CID 11070356) is 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione.
What is the SMILES notation for 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione?
The canonical SMILES for 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione is CC[Se]c1[se]c(=S)sc1SCCOC1CCCCO1.
What is the InChIKey of 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione?
The InChIKey is VABAQVYUWIXJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S3Se2/c1-2-18-11-10(17-12(15)19-11)16-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3.
What are the key properties of 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione?
4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione has a molecular weight of 448.40 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione is sourced from PubChem (CID 11070356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).