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

C11H16O2S4Se — CID 11079601

IUPAC4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione
SMILESC[Se]c1sc(=S)sc1SCCOC1CCCCO1
InChIInChI=1S/C11H16O2S4Se/c1-18-10-9(16-11(14)17-10)15-7-6-13-8-4-2-3-5-12-8/h8H,2-7H2,1H3
InChIKeySSHXITOLWCHZIE-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.55
Rot. Bonds6

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

4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione (PubChem CID 11079601) has the molecular formula C11H16O2S4Se and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione
PubChem CID11079601
Molecular FormulaC11H16O2S4Se
Molecular Weight387.48 g/mol
Exact Mass387.92
IUPAC Name4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione
SMILESC[Se]c1sc(=S)sc1SCCOC1CCCCO1
InChIInChI=1S/C11H16O2S4Se/c1-18-10-9(16-11(14)17-10)15-7-6-13-8-4-2-3-5-12-8/h8H,2-7H2,1H3
InChIKeySSHXITOLWCHZIE-UHFFFAOYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione?
The IUPAC name of 4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione (CID 11079601) is 4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione.
What is the SMILES notation for 4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione?
The canonical SMILES for 4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione is C[Se]c1sc(=S)sc1SCCOC1CCCCO1.
What is the InChIKey of 4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione?
The InChIKey is SSHXITOLWCHZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S4Se/c1-18-10-9(16-11(14)17-10)15-7-6-13-8-4-2-3-5-12-8/h8H,2-7H2,1H3.
What are the key properties of 4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione?
4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione has a molecular weight of 387.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylselanyl-5-[2-(oxan-2-yloxy)ethylsulfanyl]-1,3-dithiole-2-thione is sourced from PubChem (CID 11079601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).