2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium

C8H21NO3PS+ — CID 121231394

IUPAC2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium
SMILESCCOP(=O)(OC)SCC[N+](C)(C)C
InChIInChI=1S/C8H21NO3PS/c1-6-12-13(10,11-5)14-8-7-9(2,3)4/h6-8H2,1-5H3/q+1
InChIKeyLNRGVMGSJITNPJ-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.22
Rot. Bonds7

About 2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium

2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium (PubChem CID 121231394) has the molecular formula C8H21NO3PS+ and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium.

Molecular Properties

Compound Name2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium
PubChem CID121231394
Molecular FormulaC8H21NO3PS+
Molecular Weight242.30 g/mol
Exact Mass242.10
IUPAC Name2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium
SMILESCCOP(=O)(OC)SCC[N+](C)(C)C
InChIInChI=1S/C8H21NO3PS/c1-6-12-13(10,11-5)14-8-7-9(2,3)4/h6-8H2,1-5H3/q+1
InChIKeyLNRGVMGSJITNPJ-UHFFFAOYSA-N
XLogP2.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.22
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-diethoxyphosphorylsulfanylethyl(triethyl)azanium
CID 29997
2-diethylphosphorylsulfanylethyl(trimethyl)azanium
CID 172774852
1-diethoxyphosphorylsulfanyl-2-methylsulfanylethane
CID 24841778
methyl 3-diethoxyphosphorylsulfanylpropanoate
CID 12524678
cyclohexane;1-diethoxyphosphorylsulfanyl-2-ethylsulfanylethane
CID 23173070
4-diethoxyphosphorylsulfanylbutanenitrile
CID 102373246
2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 163641809
methyl 2-diethoxyphosphorylsulfanylacetate
CID 121232781
ethane;2-[methoxy(propoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693760
3-dimethoxyphosphorylsulfanylpropanenitrile
CID 23553412
1-[fluoromethyl(methoxy)phosphoryl]oxyethane
CID 13426238

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium?
The IUPAC name of 2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium (CID 121231394) is 2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium.
What is the SMILES notation for 2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium?
The canonical SMILES for 2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium is CCOP(=O)(OC)SCC[N+](C)(C)C.
What is the InChIKey of 2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium?
The InChIKey is LNRGVMGSJITNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21NO3PS/c1-6-12-13(10,11-5)14-8-7-9(2,3)4/h6-8H2,1-5H3/q+1.
What are the key properties of 2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium?
2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium has a molecular weight of 242.30 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium is sourced from PubChem (CID 121231394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).