diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane

C16H38O4P2S5 — CID 165360439

IUPACdiethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
SMILESCCCSP(=O)(OCC)SCCC.CCOP(=S)(OCC)SCCSCC
InChIInChI=1S/C8H19O2PS3.C8H19O2PS2/c1-4-9-11(12,10-5-2)14-8-7-13-6-3;1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3;4-8H2,1-3H3
InChIKeyIBQLLYQMLSZSTL-UHFFFAOYSA-N
MW516.76 g/mol
LogP8.19
Rot. Bonds17

About diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane

diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane (PubChem CID 165360439) has the molecular formula C16H38O4P2S5 and a molecular weight of 516.76 g/mol. Its IUPAC name is diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane.

Molecular Properties

Compound Namediethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
PubChem CID165360439
Molecular FormulaC16H38O4P2S5
Molecular Weight516.76 g/mol
Exact Mass516.08
IUPAC Namediethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
SMILESCCCSP(=O)(OCC)SCCC.CCOP(=S)(OCC)SCCSCC
InChIInChI=1S/C8H19O2PS3.C8H19O2PS2/c1-4-9-11(12,10-5-2)14-8-7-13-6-3;1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3;4-8H2,1-3H3
InChIKeyIBQLLYQMLSZSTL-UHFFFAOYSA-N
XLogP8.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.76
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane
CID 87195358
diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane carbamate
CID 18924387
ethoxy-(2-ethylsulfanylethylsulfanyl)-ethynoxy-sulfanylidene-λ5-phosphane
CID 20592830
cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane
CID 23173070
diethoxy-(ethylsulfanylmethylsulfanyl)-sulfanylidene-λ5-phosphane;diethoxy-(2-ethylsulfinylethylsulfanyl)-sulfanylidene-λ5-phosphane
CID 87622218
bis(prop-2-enoxy)-propylsulfanyl-sulfanylidene-λ5-phosphane
CID 101005346
1-[ethylsulfanyl(ethylsulfanylmethylsulfanyl)phosphoryl]oxyethane
CID 23337985
tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-λ5-phosphane;diethoxyphosphinothioyloxy-diethoxy-sulfanylidene-λ5-phosphane;2-ethylsulfanylethylsulfanyl-dimethoxy-sulfanylidene-λ5-phosphane
CID 87194701
diethoxy-(2-ethylsulfonylethylsulfanyl)-sulfanylidene-lambda5-phosphane
CID 17241
[propoxy(propylsulfanyl)phosphinothioyl] dipropyl phosphate
CID 22497472
1-[ethoxy(propylsulfanylmethylsulfanyl)phosphoryl]sulfanyl-2-methylpropane
CID 88780070
[ethoxy(ethylsulfanyl)phosphinothioyl] diethyl phosphate
CID 22497723

Frequently Asked Questions

What is the IUPAC name of diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane?
The IUPAC name of diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane (CID 165360439) is diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane.
What is the SMILES notation for diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane?
The canonical SMILES for diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane is CCCSP(=O)(OCC)SCCC.CCOP(=S)(OCC)SCCSCC.
What is the InChIKey of diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane?
The InChIKey is IBQLLYQMLSZSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19O2PS3.C8H19O2PS2/c1-4-9-11(12,10-5-2)14-8-7-13-6-3;1-4-7-12-11(9,10-6-3)13-8-5-2/h4-8H2,1-3H3;4-8H2,1-3H3.
What are the key properties of diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane?
diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane has a molecular weight of 516.76 g/mol, XLogP of 8.19, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy-(2-ethylsulfanylethylsulfanyl)-sulfanylidene-λ5-phosphane;1-[ethoxy(propylsulfanyl)phosphoryl]sulfanylpropane is sourced from PubChem (CID 165360439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).