ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane

C2H6OS94 — CID 89472659

IUPACethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane
SMILESCCOS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
InChIInChI=1S/C2H6OS94/c1-2-3-97(5,6)96-95-94-93-92-91-90-89-88-87-86-85-84-83-82-81-80-79-78-77-76-75-74-73-72-71-70-69-68-67-66-65-64-63-62-61-60-59-58-57-56-55-54-53-52-51-50-49-48-47-46-45-44-43-42-41-40-39-38-37-36-35-34-33-32-31-30-29-28-27-26-25-24-23-22-21-20-19-18-17-16-15-14-13-12-11-10-9-8-7-4/h4H,2H2,1H3
InChIKeyPMGIUSWEYODTNZ-UHFFFAOYSA-N
MW3060.37 g/mol
LogP59.20
Rot. Bonds92

About ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane

ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane (PubChem CID 89472659) has the molecular formula C2H6OS94 and a molecular weight of 3060.37 g/mol. Its IUPAC name is ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane.

Molecular Properties

Compound Nameethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane
PubChem CID89472659
Molecular FormulaC2H6OS94
Molecular Weight3060.37 g/mol
Exact Mass3051.42
IUPAC Nameethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane
SMILESCCOS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
InChIInChI=1S/C2H6OS94/c1-2-3-97(5,6)96-95-94-93-92-91-90-89-88-87-86-85-84-83-82-81-80-79-78-77-76-75-74-73-72-71-70-69-68-67-66-65-64-63-62-61-60-59-58-57-56-55-54-53-52-51-50-49-48-47-46-45-44-43-42-41-40-39-38-37-36-35-34-33-32-31-30-29-28-27-26-25-24-23-22-21-20-19-18-17-16-15-14-13-12-11-10-9-8-7-4/h4H,2H2,1H3
InChIKeyPMGIUSWEYODTNZ-UHFFFAOYSA-N
XLogP59.20
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors94
Rotatable Bonds92
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003060.37
LogP ≤ 559.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1094

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane?
The IUPAC name of ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane (CID 89472659) is ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane.
What is the SMILES notation for ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane?
The canonical SMILES for ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane is CCOS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS.
What is the InChIKey of ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane?
The InChIKey is PMGIUSWEYODTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6OS94/c1-2-3-97(5,6)96-95-94-93-92-91-90-89-88-87-86-85-84-83-82-81-80-79-78-77-76-75-74-73-72-71-70-69-68-67-66-65-64-63-62-61-60-59-58-57-56-55-54-53-52-51-50-49-48-47-46-45-44-43-42-41-40-39-38-37-36-35-34-33-32-31-30-29-28-27-26-25-24-23-22-21-20-19-18-17-16-15-14-13-12-11-10-9-8-7-4/h4H,2H2,1H3.
What are the key properties of ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane?
ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane has a molecular weight of 3060.37 g/mol, XLogP of 59.20, 92 rotatable bonds, 1 hydrogen bond donors, and 94 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-(hennonacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane is sourced from PubChem (CID 89472659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).