2-diethylphosphorylsulfanylethyl(trimethyl)azanium

C9H23NOPS+ — CID 172774852

IUPAC2-diethylphosphorylsulfanylethyl(trimethyl)azanium
SMILESCCP(=O)(CC)SCC[N+](C)(C)C
InChIInChI=1S/C9H23NOPS/c1-6-12(11,7-2)13-9-8-10(3,4)5/h6-9H2,1-5H3/q+1
InChIKeyNLGYGOILYOOXPN-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.74
Rot. Bonds6

About 2-diethylphosphorylsulfanylethyl(trimethyl)azanium

2-diethylphosphorylsulfanylethyl(trimethyl)azanium (PubChem CID 172774852) has the molecular formula C9H23NOPS+ and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-diethylphosphorylsulfanylethyl(trimethyl)azanium.

Molecular Properties

Compound Name2-diethylphosphorylsulfanylethyl(trimethyl)azanium
PubChem CID172774852
Molecular FormulaC9H23NOPS+
Molecular Weight224.33 g/mol
Exact Mass224.12
IUPAC Name2-diethylphosphorylsulfanylethyl(trimethyl)azanium
SMILESCCP(=O)(CC)SCC[N+](C)(C)C
InChIInChI=1S/C9H23NOPS/c1-6-12(11,7-2)13-9-8-10(3,4)5/h6-9H2,1-5H3/q+1
InChIKeyNLGYGOILYOOXPN-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[ethoxy(methoxy)phosphoryl]sulfanylethyl-trimethylazanium
CID 121231394
2-diethylphosphorylsulfanyloxyethyl(trimethyl)azanium
CID 175432865
3-diethoxyphosphorylsulfanylpropyl(trimethyl)azanium
CID 10340737
diethylphosphoryl thiohypochlorite
CID 172690326
trimethyl(2-methylsulfanylethyl)azanium chloride
CID 88852925
trimethyl(2-propanoylsulfanylethyl)azanium chloride
CID 3018012
butyl(trimethyl)azanium;phosphoric acid
CID 175165471
hexadecylsulfanyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 23641646
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
CID 171042466
CID 171042466
tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
2-diethoxyphosphorylsulfanylethyl(triethyl)azanium
CID 29997

Frequently Asked Questions

What is the IUPAC name of 2-diethylphosphorylsulfanylethyl(trimethyl)azanium?
The IUPAC name of 2-diethylphosphorylsulfanylethyl(trimethyl)azanium (CID 172774852) is 2-diethylphosphorylsulfanylethyl(trimethyl)azanium.
What is the SMILES notation for 2-diethylphosphorylsulfanylethyl(trimethyl)azanium?
The canonical SMILES for 2-diethylphosphorylsulfanylethyl(trimethyl)azanium is CCP(=O)(CC)SCC[N+](C)(C)C.
What is the InChIKey of 2-diethylphosphorylsulfanylethyl(trimethyl)azanium?
The InChIKey is NLGYGOILYOOXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23NOPS/c1-6-12(11,7-2)13-9-8-10(3,4)5/h6-9H2,1-5H3/q+1.
What are the key properties of 2-diethylphosphorylsulfanylethyl(trimethyl)azanium?
2-diethylphosphorylsulfanylethyl(trimethyl)azanium has a molecular weight of 224.33 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethylphosphorylsulfanylethyl(trimethyl)azanium is sourced from PubChem (CID 172774852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).