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

C12H18O2S4Se — CID 10949417

IUPAC4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione
SMILESCCSc1[se]c(=S)sc1SCCOC1CCCCO1
InChIInChI=1S/C12H18O2S4Se/c1-2-16-11-10(18-12(15)19-11)17-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3
InChIKeyOJCVUHWUIXFXAH-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.28
Rot. Bonds7

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

4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione (PubChem CID 10949417) has the molecular formula C12H18O2S4Se and a molecular weight of 401.50 g/mol. Its IUPAC name is 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione.

Molecular Properties

Compound Name4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione
PubChem CID10949417
Molecular FormulaC12H18O2S4Se
Molecular Weight401.50 g/mol
Exact Mass401.94
IUPAC Name4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione
SMILESCCSc1[se]c(=S)sc1SCCOC1CCCCO1
InChIInChI=1S/C12H18O2S4Se/c1-2-16-11-10(18-12(15)19-11)17-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3
InChIKeyOJCVUHWUIXFXAH-UHFFFAOYSA-N
XLogP4.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-Methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione
CID 11121380
4-Ethylselanyl-5-[2-(oxan-2-yloxy)ethylselanyl]-1,3-dithiole-2-thione
CID 10874013
2-[2-[[(2E)-4-ethylselanyl-2-[4-ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-ylidene]-1,3-thiaselenol-5-yl]sulfanyl]ethoxy]oxane
CID 10876595
5-Ethylselanyl-4-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-selone
CID 10896317
4-Methylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone
CID 10950948
4-Ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one
CID 10981906
4-Ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone
CID 10984403
4-Ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-diselenole-2-selone
CID 10994652
2-[2-[[(2E)-4-ethylsulfanyl-2-[4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-ylidene]-1,3-thiaselenol-5-yl]sulfanyl]ethoxy]oxane
CID 10996246
4-Ethylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione
CID 11070356
4-Methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione
CID 11079601

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione?
The IUPAC name of 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione (CID 10949417) is 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione.
What is the SMILES notation for 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione?
The canonical SMILES for 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione is CCSc1[se]c(=S)sc1SCCOC1CCCCO1.
What is the InChIKey of 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione?
The InChIKey is OJCVUHWUIXFXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S4Se/c1-2-16-11-10(18-12(15)19-11)17-8-7-14-9-5-3-4-6-13-9/h9H,2-8H2,1H3.
What are the key properties of 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione?
4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione has a molecular weight of 401.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenole-2-thione is sourced from PubChem (CID 10949417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).