bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane

C44H91O6PS2 — CID 21416363

IUPACbis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOP(=S)(S)OCCOCCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H91O6PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37-39-47-41-43-49-51(52,53)50-44-42-48-40-38-46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3,(H,52,53)
InChIKeyVARKEZVKILBHCN-UHFFFAOYSA-N
MW811.31 g/mol
LogP14.76
Rot. Bonds48

About bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane

bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 21416363) has the molecular formula C44H91O6PS2 and a molecular weight of 811.31 g/mol. Its IUPAC name is bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namebis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane
PubChem CID21416363
Molecular FormulaC44H91O6PS2
Molecular Weight811.31 g/mol
Exact Mass810.60
IUPAC Namebis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCCOCCOCCOP(=S)(S)OCCOCCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H91O6PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37-39-47-41-43-49-51(52,53)50-44-42-48-40-38-46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3,(H,52,53)
InChIKeyVARKEZVKILBHCN-UHFFFAOYSA-N
XLogP14.76
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.31
LogP ≤ 514.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

di(nonoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 3816158
CID 158562006
CID 158562006
barium(2+);diheptoxy-sulfanyl-sulfanylidene-λ5-phosphane;hydride
CID 174264206
butoxy-octoxy-sulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 174854596
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octadecane
CID 86345710
1-(2-octoxyethoxy)octane
CID 12711862
1-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 151767279
1-(2-nonoxyethoxy)nonane
CID 87982931
1-[2-(2-heptoxyethoxy)ethoxy]heptane
CID 14402381
1-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]octane
CID 86197097

Frequently Asked Questions

What is the IUPAC name of bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane (CID 21416363) is bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane is CCCCCCCCCCCCCCCCCCOCCOCCOP(=S)(S)OCCOCCOCCCCCCCCCCCCCCCCCC.
What is the InChIKey of bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is VARKEZVKILBHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91O6PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45-37-39-47-41-43-49-51(52,53)50-44-42-48-40-38-46-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3,(H,52,53).
What are the key properties of bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane?
bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 811.31 g/mol, XLogP of 14.76, 48 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-octadecoxyethoxy)ethoxy]-sulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 21416363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).