ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate

C10H19O5PS — CID 102307111

IUPACethyl 2-diethoxyphosphinothioyl-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)P(=S)(OCC)OCC
InChIInChI=1S/C10H19O5PS/c1-5-13-10(12)9(8(4)11)16(17,14-6-2)15-7-3/h9H,5-7H2,1-4H3
InChIKeyWHQGMTQLNBKKLQ-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.89
Rot. Bonds8

About ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate

ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate (PubChem CID 102307111) has the molecular formula C10H19O5PS and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphinothioyl-3-oxobutanoate
PubChem CID102307111
Molecular FormulaC10H19O5PS
Molecular Weight282.30 g/mol
Exact Mass282.07
IUPAC Nameethyl 2-diethoxyphosphinothioyl-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)P(=S)(OCC)OCC
InChIInChI=1S/C10H19O5PS/c1-5-13-10(12)9(8(4)11)16(17,14-6-2)15-7-3/h9H,5-7H2,1-4H3
InChIKeyWHQGMTQLNBKKLQ-UHFFFAOYSA-N
XLogP1.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
diethyl 2-[bis(chloromethyl)phosphoryl]propanedioate
CID 23249261
ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate
CID 86612914
ethyl 2-acetyl-3-oxohexanoate;titanium
CID 174604915
diethyl 2-(2,2-dichloroacetyl)propanedioate
CID 170782101
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
ethyl 2-(hydroxyamino)-3-oxobutanoate
CID 57252315
ethene;ethyl 2-amino-3-oxobutanoate
CID 88717522
ethyl (2R)-3-diethoxyphosphoryl-2-formamidopropanoate
CID 102070420
ethyl 2-diethoxyphosphinothioylsulfanyl-2-phenylacetate
CID 3732682

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate?
The IUPAC name of ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate (CID 102307111) is ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate?
The canonical SMILES for ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate is CCOC(=O)C(C(C)=O)P(=S)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate?
The InChIKey is WHQGMTQLNBKKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O5PS/c1-5-13-10(12)9(8(4)11)16(17,14-6-2)15-7-3/h9H,5-7H2,1-4H3.
What are the key properties of ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate?
ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate has a molecular weight of 282.30 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphinothioyl-3-oxobutanoate is sourced from PubChem (CID 102307111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).