1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane

C12H28O6P2S2 — CID 12536435

IUPAC1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
SMILESCCOP(=O)(OCC)C(C)SSC(C)P(=O)(OCC)OCC
InChIInChI=1S/C12H28O6P2S2/c1-7-15-19(13,16-8-2)11(5)21-22-12(6)20(14,17-9-3)18-10-4/h11-12H,7-10H2,1-6H3
InChIKeyVBSXOBJNNMIILB-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.59
Rot. Bonds13

About 1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane

1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane (PubChem CID 12536435) has the molecular formula C12H28O6P2S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
PubChem CID12536435
Molecular FormulaC12H28O6P2S2
Molecular Weight394.43 g/mol
Exact Mass394.08
IUPAC Name1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane
SMILESCCOP(=O)(OCC)C(C)SSC(C)P(=O)(OCC)OCC
InChIInChI=1S/C12H28O6P2S2/c1-7-15-19(13,16-8-2)11(5)21-22-12(6)20(14,17-9-3)18-10-4/h11-12H,7-10H2,1-6H3
InChIKeyVBSXOBJNNMIILB-UHFFFAOYSA-N
XLogP5.59
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphorylbutane
CID 2733649
1-diethoxyphosphorylethanamine
CID 5149858
1-deuterio-1-diethoxyphosphoryl-1-fluoroethane
CID 10910232
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305
(2R,3S)-3-diethoxyphosphorylbutan-2-ol
CID 11031085
S-propyl 2-diethoxyphosphorylpropanethioate
CID 15111680
3-diethoxyphosphoryl-2,2,5-trimethylhexane
CID 87328302
3-diethoxyphosphorylbut-1-ene
CID 13357671
1-[bis(diethoxyphosphoryl)methylsulfanyl]-4-propan-2-ylsulfanylbenzene
CID 21478252
4,4-bis(diethoxyphosphoryl)-2-propan-2-ylbutanal
CID 135001316
(1S)-1-diethoxyphosphoryl-3-methylbutan-1-ol
CID 10944092
2-diethoxyphosphoryl-3-methylbutanenitrile
CID 11031342

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane?
The IUPAC name of 1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane (CID 12536435) is 1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane.
What is the SMILES notation for 1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane?
The canonical SMILES for 1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane is CCOP(=O)(OCC)C(C)SSC(C)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane?
The InChIKey is VBSXOBJNNMIILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28O6P2S2/c1-7-15-19(13,16-8-2)11(5)21-22-12(6)20(14,17-9-3)18-10-4/h11-12H,7-10H2,1-6H3.
What are the key properties of 1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane?
1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane has a molecular weight of 394.43 g/mol, XLogP of 5.59, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1-(1-diethoxyphosphorylethyldisulfanyl)ethane is sourced from PubChem (CID 12536435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).