pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane

C3H8OS48 — CID 89472958

IUPACpentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane
SMILESCCCOS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
InChIInChI=1S/C3H8OS48/c1-2-3-4-52(6,7)51-50-49-48-47-46-45-44-43-42-41-40-39-38-37-36-35-34-33-32-31-30-29-28-27-26-25-24-23-22-21-20-19-18-17-16-15-14-13-12-11-10-9-8-5/h5H,2-3H2,1H3
InChIKeyWNWVQADBDWEAHY-UHFFFAOYSA-N
MW1599.31 g/mol
LogP29.77
Rot. Bonds47

About pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane

pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane (PubChem CID 89472958) has the molecular formula C3H8OS48 and a molecular weight of 1599.31 g/mol. Its IUPAC name is pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane.

Molecular Properties

Compound Namepentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane
PubChem CID89472958
Molecular FormulaC3H8OS48
Molecular Weight1599.31 g/mol
Exact Mass1594.72
IUPAC Namepentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane
SMILESCCCOS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS
InChIInChI=1S/C3H8OS48/c1-2-3-4-52(6,7)51-50-49-48-47-46-45-44-43-42-41-40-39-38-37-36-35-34-33-32-31-30-29-28-27-26-25-24-23-22-21-20-19-18-17-16-15-14-13-12-11-10-9-8-5/h5H,2-3H2,1H3
InChIKeyWNWVQADBDWEAHY-UHFFFAOYSA-N
XLogP29.77
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors48
Rotatable Bonds47
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.31
LogP ≤ 529.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1048

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 pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane?
The IUPAC name of pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane (CID 89472958) is pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane.
What is the SMILES notation for pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane?
The canonical SMILES for pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane is CCCOS(=S)(=S)SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS.
What is the InChIKey of pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane?
The InChIKey is WNWVQADBDWEAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8OS48/c1-2-3-4-52(6,7)51-50-49-48-47-46-45-44-43-42-41-40-39-38-37-36-35-34-33-32-31-30-29-28-27-26-25-24-23-22-21-20-19-18-17-16-15-14-13-12-11-10-9-8-5/h5H,2-3H2,1H3.
What are the key properties of pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane?
pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane has a molecular weight of 1599.31 g/mol, XLogP of 29.77, 47 rotatable bonds, 1 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for pentatetracontasulfanyl-propoxy-bis(sulfanylidene)-λ6-sulfane is sourced from PubChem (CID 89472958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).