2-diethoxyphosphorylsulfanylethyl(triethyl)azanium

C12H29NO3PS+ — CID 29997

IUPAC2-diethoxyphosphorylsulfanylethyl(triethyl)azanium
SMILESCCOP(=O)(OCC)SCC[N+](CC)(CC)CC
InChIInChI=1S/C12H29NO3PS/c1-6-13(7-2,8-3)11-12-18-17(14,15-9-4)16-10-5/h6-12H2,1-5H3/q+1
InChIKeyZAFXFVAEZQMEFF-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.78
Rot. Bonds11

About 2-diethoxyphosphorylsulfanylethyl(triethyl)azanium

2-diethoxyphosphorylsulfanylethyl(triethyl)azanium (PubChem CID 29997) has the molecular formula C12H29NO3PS+ and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-diethoxyphosphorylsulfanylethyl(triethyl)azanium.

Molecular Properties

Compound Name2-diethoxyphosphorylsulfanylethyl(triethyl)azanium
PubChem CID29997
Molecular FormulaC12H29NO3PS+
Molecular Weight298.41 g/mol
Exact Mass298.16
IUPAC Name2-diethoxyphosphorylsulfanylethyl(triethyl)azanium
SMILESCCOP(=O)(OCC)SCC[N+](CC)(CC)CC
InChIInChI=1S/C12H29NO3PS/c1-6-13(7-2,8-3)11-12-18-17(14,15-9-4)16-10-5/h6-12H2,1-5H3/q+1
InChIKeyZAFXFVAEZQMEFF-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium
CID 10340737
2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium
CID 121231394
1-diethoxyphosphorylsulfanyl-2-methylsulfanylethane
CID 24841778
cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane
CID 23173070
methyl 3-diethoxyphosphorylsulfanylpropanoate
CID 12524678
4-diethoxyphosphorylsulfanylbutanenitrile
CID 102373246
carbonic acid;2-diethoxyphosphorylsulfanyl-N,N-diethylethanamine;ethene
CID 87674337
methyl 2-diethoxyphosphorylsulfanylacetate
CID 121232781
1-diethoxyphosphorylsulfanylbut-3-en-2-one
CID 24978000
triethyl(2-methylsulfonylsulfanylethyl)azanium bromide
CID 71752722
triethyl-[2-[ethyl-[2-[ethyl-bis(2-hydroxyethyl)azaniumyl]ethoxy]phosphoryl]oxyethyl]azanium
CID 145063114
1-diethoxyphosphorylsulfanyl-4-methylpent-3-en-2-one
CID 100979056

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphorylsulfanylethyl(triethyl)azanium?
The IUPAC name of 2-diethoxyphosphorylsulfanylethyl(triethyl)azanium (CID 29997) is 2-diethoxyphosphorylsulfanylethyl(triethyl)azanium.
What is the SMILES notation for 2-diethoxyphosphorylsulfanylethyl(triethyl)azanium?
The canonical SMILES for 2-diethoxyphosphorylsulfanylethyl(triethyl)azanium is CCOP(=O)(OCC)SCC[N+](CC)(CC)CC.
What is the InChIKey of 2-diethoxyphosphorylsulfanylethyl(triethyl)azanium?
The InChIKey is ZAFXFVAEZQMEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29NO3PS/c1-6-13(7-2,8-3)11-12-18-17(14,15-9-4)16-10-5/h6-12H2,1-5H3/q+1.
What are the key properties of 2-diethoxyphosphorylsulfanylethyl(triethyl)azanium?
2-diethoxyphosphorylsulfanylethyl(triethyl)azanium has a molecular weight of 298.41 g/mol, XLogP of 3.78, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphorylsulfanylethyl(triethyl)azanium is sourced from PubChem (CID 29997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).