diethyl 2-dimethoxyphosphorylsulfanylbutanedioate

C10H19O7PS — CID 15415

IUPACdiethyl 2-dimethoxyphosphorylsulfanylbutanedioate
SMILESCCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC
InChIInChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3
InChIKeyWSORODGWGUUOBO-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.01
Rot. Bonds9

About diethyl 2-dimethoxyphosphorylsulfanylbutanedioate

diethyl 2-dimethoxyphosphorylsulfanylbutanedioate (PubChem CID 15415) has the molecular formula C10H19O7PS and a molecular weight of 314.30 g/mol. Its IUPAC name is diethyl 2-dimethoxyphosphorylsulfanylbutanedioate.

Molecular Properties

Compound Namediethyl 2-dimethoxyphosphorylsulfanylbutanedioate
PubChem CID15415
Molecular FormulaC10H19O7PS
Molecular Weight314.30 g/mol
Exact Mass314.06
IUPAC Namediethyl 2-dimethoxyphosphorylsulfanylbutanedioate
SMILESCCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC
InChIInChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3
InChIKeyWSORODGWGUUOBO-UHFFFAOYSA-N
XLogP2.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Malathion
CID 4004
Isomalathion
CID 91529
1,4-Diethyl 2-((diethoxyphosphinothioyl)thio)butanedioate
CID 225316
Butanedioic acid, 2-((dimethoxyphosphinothioyl)thio)-, 1,4-dimethyl ester
CID 92967
Propoxon
CID 201359
Butanedioic acid, 2-[(dipropoxyphosphinothioyl)thio]-, 1,4-dibutyl ester
CID 109346
(R)-Malathion
CID 12358970
alpha-Glutarate malaoxon
CID 89190
Glutaric acid, 3-mercapto-, diethyl ester, S-ester with O,O-diethyl phosphorothioate
CID 89191
Carbomethoxy malaoxan
CID 102687
Carbisopropoxy malathion
CID 107156
Carb-N-propoxy malathion
CID 107157

Frequently Asked Questions

What is the IUPAC name of diethyl 2-dimethoxyphosphorylsulfanylbutanedioate?
The IUPAC name of diethyl 2-dimethoxyphosphorylsulfanylbutanedioate (CID 15415) is diethyl 2-dimethoxyphosphorylsulfanylbutanedioate.
What is the SMILES notation for diethyl 2-dimethoxyphosphorylsulfanylbutanedioate?
The canonical SMILES for diethyl 2-dimethoxyphosphorylsulfanylbutanedioate is CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC.
What is the InChIKey of diethyl 2-dimethoxyphosphorylsulfanylbutanedioate?
The InChIKey is WSORODGWGUUOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O7PS/c1-5-16-9(11)7-8(10(12)17-6-2)19-18(13,14-3)15-4/h8H,5-7H2,1-4H3.
What are the key properties of diethyl 2-dimethoxyphosphorylsulfanylbutanedioate?
diethyl 2-dimethoxyphosphorylsulfanylbutanedioate has a molecular weight of 314.30 g/mol, XLogP of 2.01, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-dimethoxyphosphorylsulfanylbutanedioate is sourced from PubChem (CID 15415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).