ChemFOnt: Showing chemical card for 2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester (CFc000236853)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:09:43 UTC

Chemfont ID

CFc000236853

Molecule Identification

Common Name

2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester

Definition

methyl 3-{[diethoxy(sulfanylidene)-λ⁵-phosphanyl]oxy}but-2-enoate belongs to the class of organic compounds known as thiophosphate triesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly three R-groups are organyl groups. Based on a literature review very few articles have been published on methyl 3-{[diethoxy(sulfanylidene)-λ⁵-phosphanyl]oxy}but-2-enoate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Methyl 3-{[diethoxy(sulfanylidene)--phosphanyl]oxy}but-2-enoic acid	Generator
Methyl 3-{[diethoxy(sulphanylidene)--phosphanyl]oxy}but-2-enoate	Generator
Methyl 3-{[diethoxy(sulphanylidene)--phosphanyl]oxy}but-2-enoic acid	Generator
Methyl 3-[(diethoxyphosphorothioyl)oxy]but-2-enoic acid	Generator
2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester	MeSH
RPR 2	MeSH
RPR II	MeSH
RPR-2	MeSH
RPR-II	MeSH

Chemical Formula

C₉H₁₇O₅PS

Average Molecular Weight

268.26

Monoisotopic Molecular Weight

268.053431819

IUPAC Name

methyl 3-{[diethoxy(sulfanylidene)-lambda5-phosphanyl]oxy}but-2-enoate

Traditional Name

methyl 3-{[diethoxy(sulfanylidene)-lambda5-phosphanyl]oxy}but-2-enoate

CAS Registry Number

Not Available

SMILES

CCOP(=S)(OCC)OC(C)=CC(=O)OC

InChI Identifier

InChI=1S/C9H17O5PS/c1-5-12-15(16,13-6-2)14-8(3)7-9(10)11-4/h7H,5-6H2,1-4H3

InChI Key

IPDDIRXDRFQIQW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiophosphate triesters. These are organic compounds containing the thiophosphoric acid functional group or a derivative thereof, with the general structure ROP(OR')(OR'')=S, where exactly three R-groups are organyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic thiophosphoric acids and derivatives

Sub Class

Thiophosphoric acid esters

Direct Parent

Thiophosphate triesters

Alternative Parents

Substituents

Thiophosphate triester
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	2.67	ALOGPS
logP	2.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	67.18 m³·mol⁻¹	ChemAxon
Polarizability	25.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257329

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

57530624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester (CFc000236853)

MOL for CFc000236853 (2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester)

3D MOL for CFc000236853 (2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester)

3D SDF for CFc000236853 (2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester)

3D-SDF for CFc000236853 (2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester)

PDB for CFc000236853 (2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester)

3D PDB for CFc000236853 (2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester)

SMILES for CFc000236853 (2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester)

INCHI for CFc000236853 (2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester)

Structure for CFc000236853 (2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester)

3D Structure for CFc000236853 (2-Butenoic acid 3-(diethoxyphosphinothioyl)methyl ester)