(1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide

C10H18NO4PS — CID 10826518

IUPAC(1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide
SMILESCCOP(=O)(OCC)N1[C@@H]2C=C[C@@H](CC2)S1=O
InChIInChI=1S/C10H18NO4PS/c1-3-14-16(12,15-4-2)11-9-5-7-10(8-6-9)17(11)13/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-,10+,17?/m1/s1
InChIKeySZTHGCFYKCHCTO-ALJWHKCZSA-N
MW279.30 g/mol
LogP2.23
Rot. Bonds5

About (1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide

(1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide (PubChem CID 10826518) has the molecular formula C10H18NO4PS and a molecular weight of 279.30 g/mol. Its IUPAC name is (1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide.

Molecular Properties

Compound Name(1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide
PubChem CID10826518
Molecular FormulaC10H18NO4PS
Molecular Weight279.30 g/mol
Exact Mass279.07
IUPAC Name(1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide
SMILESCCOP(=O)(OCC)N1[C@@H]2C=C[C@@H](CC2)S1=O
InChIInChI=1S/C10H18NO4PS/c1-3-14-16(12,15-4-2)11-9-5-7-10(8-6-9)17(11)13/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-,10+,17?/m1/s1
InChIKeySZTHGCFYKCHCTO-ALJWHKCZSA-N
XLogP2.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
diethyl [(1R)-2-iodocyclopent-2-en-1-yl] phosphate
CID 101240524
(1S,4R)-4-(diethoxyphosphorylamino)cyclohex-2-en-1-ol
CID 10562555
2-diethoxyphosphoryl-4,5-dimethyl-3,6-dihydrothiazine 1-oxide
CID 10755263
1-diethoxyphosphorylpyrrolidine
CID 10750826
1-diethoxyphosphoryl-2-methyl-2H-pyridine
CID 71365284
N-diethoxyphosphorylcyclopentanamine
CID 14195307
3-diethoxyphosphorylcyclopentene
CID 11435641
1-diethoxyphosphoryl-4-methylcyclohexene
CID 12856524
2-(4-aminopiperidin-1-yl)ethyl diethyl phosphate
CID 175422314
[(1R)-cyclohept-2-en-1-yl] diethyl phosphate
CID 129364890
3-[ethoxy(ethyl)phosphoryl]cyclobutene
CID 174902042

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide?
The IUPAC name of (1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide (CID 10826518) is (1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide.
What is the SMILES notation for (1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide?
The canonical SMILES for (1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide is CCOP(=O)(OCC)N1[C@@H]2C=C[C@@H](CC2)S1=O.
What is the InChIKey of (1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide?
The InChIKey is SZTHGCFYKCHCTO-ALJWHKCZSA-N. The full InChI is InChI=1S/C10H18NO4PS/c1-3-14-16(12,15-4-2)11-9-5-7-10(8-6-9)17(11)13/h5,7,9-10H,3-4,6,8H2,1-2H3/t9-,10+,17?/m1/s1.
What are the key properties of (1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide?
(1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide has a molecular weight of 279.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-diethoxyphosphoryl-2λ4-thia-3-azabicyclo[2.2.2]oct-5-ene 2-oxide is sourced from PubChem (CID 10826518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).