methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane

CH4OS81 — CID 121466775

IUPACmethoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane
SMILESCOS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
InChIInChI=1S/CH4OS81/c1-2-83(4,5)82-81-80-79-78-77-76-75-74-73-72-71-70-69-68-67-66-65-64-63-62-61-60-59-58-57-56-55-54-53-52-51-50-49-48-47-46-45-44-43-42-41-40-39-38-37-36-35-34-33-32-31-30-29-28-27-26-25-24-23-22-21-20-19-18-17-16-15-14-13-12-11-10-9-8-7-6-3/h3H,1H3
InChIKeyVRKDFEQYRNWUED-UHFFFAOYSA-N
MW2629.47 g/mol
LogP50.38
Rot. Bonds78

About methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane

methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane (PubChem CID 121466775) has the molecular formula CH4OS81 and a molecular weight of 2629.47 g/mol. Its IUPAC name is methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane.

Molecular Properties

Compound Namemethoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane
PubChem CID121466775
Molecular FormulaCH4OS81
Molecular Weight2629.47 g/mol
Exact Mass2621.76
IUPAC Namemethoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane
SMILESCOS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
InChIInChI=1S/CH4OS81/c1-2-83(4,5)82-81-80-79-78-77-76-75-74-73-72-71-70-69-68-67-66-65-64-63-62-61-60-59-58-57-56-55-54-53-52-51-50-49-48-47-46-45-44-43-42-41-40-39-38-37-36-35-34-33-32-31-30-29-28-27-26-25-24-23-22-21-20-19-18-17-16-15-14-13-12-11-10-9-8-7-6-3/h3H,1H3
InChIKeyVRKDFEQYRNWUED-UHFFFAOYSA-N
XLogP50.38
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors81
Rotatable Bonds78
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002629.47
LogP ≤ 550.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1081

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 methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane?
The IUPAC name of methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane (CID 121466775) is methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane.
What is the SMILES notation for methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane?
The canonical SMILES for methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane is COS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS.
What is the InChIKey of methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane?
The InChIKey is VRKDFEQYRNWUED-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4OS81/c1-2-83(4,5)82-81-80-79-78-77-76-75-74-73-72-71-70-69-68-67-66-65-64-63-62-61-60-59-58-57-56-55-54-53-52-51-50-49-48-47-46-45-44-43-42-41-40-39-38-37-36-35-34-33-32-31-30-29-28-27-26-25-24-23-22-21-20-19-18-17-16-15-14-13-12-11-10-9-8-7-6-3/h3H,1H3.
What are the key properties of methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane?
methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane has a molecular weight of 2629.47 g/mol, XLogP of 50.38, 78 rotatable bonds, 1 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-(octaheptacontasulfanyl)-bis(sulfanylidene)-λ6-sulfane is sourced from PubChem (CID 121466775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).