4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one

C12H18O3S3Se — CID 10981906

IUPAC4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one
SMILESCCSc1[se]c(=O)sc1SCCOC1CCCCO1
InChIInChI=1S/C12H18O3S3Se/c1-2-16-11-10(18-12(13)19-11)17-8-7-15-9-5-3-4-6-14-9/h9H,2-8H2,1H3
InChIKeyYSVPLBPHGVEDOI-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.91
Rot. Bonds7

About 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one

4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one (PubChem CID 10981906) has the molecular formula C12H18O3S3Se and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one.

Molecular Properties

Compound Name4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one
PubChem CID10981906
Molecular FormulaC12H18O3S3Se
Molecular Weight385.43 g/mol
Exact Mass385.96
IUPAC Name4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one
SMILESCCSc1[se]c(=O)sc1SCCOC1CCCCO1
InChIInChI=1S/C12H18O3S3Se/c1-2-16-11-10(18-12(13)19-11)17-8-7-15-9-5-3-4-6-14-9/h9H,2-8H2,1H3
InChIKeyYSVPLBPHGVEDOI-UHFFFAOYSA-N
XLogP2.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one?
The IUPAC name of 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one (CID 10981906) is 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one.
What is the SMILES notation for 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one?
The canonical SMILES for 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one is CCSc1[se]c(=O)sc1SCCOC1CCCCO1.
What is the InChIKey of 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one?
The InChIKey is YSVPLBPHGVEDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3S3Se/c1-2-16-11-10(18-12(13)19-11)17-8-7-15-9-5-3-4-6-14-9/h9H,2-8H2,1H3.
What are the key properties of 4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one?
4-ethylsulfanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-thiaselenol-2-one has a molecular weight of 385.43 g/mol, XLogP of 2.91, 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-thiaselenol-2-one is sourced from PubChem (CID 10981906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).