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

CH4OS69 — CID 89483731

IUPAChexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane
SMILESCOS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
InChIInChI=1S/CH4OS69/c1-2-71(4,5)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
InChIKeyNDIFVNHNYTYDLY-UHFFFAOYSA-N
MW2244.66 g/mol
LogP42.60
Rot. Bonds66

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

hexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane (PubChem CID 89483731) has the molecular formula CH4OS69 and a molecular weight of 2244.66 g/mol. Its IUPAC name is hexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane.

Molecular Properties

Compound Namehexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane
PubChem CID89483731
Molecular FormulaCH4OS69
Molecular Weight2244.66 g/mol
Exact Mass2238.10
IUPAC Namehexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane
SMILESCOS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
InChIInChI=1S/CH4OS69/c1-2-71(4,5)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
InChIKeyNDIFVNHNYTYDLY-UHFFFAOYSA-N
XLogP42.60
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors69
Rotatable Bonds66
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002244.66
LogP ≤ 542.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1069

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 hexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane?
The IUPAC name of hexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane (CID 89483731) is hexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane.
What is the SMILES notation for hexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane?
The canonical SMILES for hexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane is COS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS.
What is the InChIKey of hexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane?
The InChIKey is NDIFVNHNYTYDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/CH4OS69/c1-2-71(4,5)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 hexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane?
hexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane has a molecular weight of 2244.66 g/mol, XLogP of 42.60, 66 rotatable bonds, 1 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for hexahexacontasulfanyl-methoxy-bis(sulfanylidene)-λ6-sulfane is sourced from PubChem (CID 89483731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).