diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate

C10H19O6PS2 — CID 4004

💊View drug profile → malathion
IUPACdiethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
SMILESCCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
InChIInChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
InChIKeyJXSJBGJIGXNWCI-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.12
Rot. Bonds9

About diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate

diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate (PubChem CID 4004) has the molecular formula C10H19O6PS2 and a molecular weight of 330.36 g/mol. Its IUPAC name is diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate.

Molecular Properties

Compound Namediethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
PubChem CID4004
Molecular FormulaC10H19O6PS2
Molecular Weight330.36 g/mol
Exact Mass330.04
IUPAC Namediethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate
SMILESCCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
InChIInChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3
InChIKeyJXSJBGJIGXNWCI-UHFFFAOYSA-N
XLogP2.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.12
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

Malaoxon
CID 15415
Isomalathion
CID 91529
Malathion alpha-monoacid
CID 580760
1,4-Diethyl 2-((diethoxyphosphinothioyl)thio)butanedioate
CID 225316
Butanedioic acid, 2-((dimethoxyphosphinothioyl)thio)-, 1,4-dimethyl ester
CID 92967
AI 3-27211
CID 107142
Prothion
CID 201433
Butanedioic acid, 2-[(dipropoxyphosphinothioyl)thio]-, 1,4-dibutyl ester
CID 109346
Butanedioic acid, ((dimethoxyphosphinothioyl)thio)-, monoethyl ester
CID 3032927
(R)-Malathion
CID 12358970
Butanedioic acid, 2-mercapto-, 1,4-dibutyl ester
CID 97984
Succinic acid, mercapto-, diethyl ester, propyl methylphosphonotrithioate
CID 86588

Frequently Asked Questions

What is the IUPAC name of diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
The IUPAC name of diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate (CID 4004) is diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate.
What is the SMILES notation for diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
The canonical SMILES for diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate is CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC.
What is the InChIKey of diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
The InChIKey is JXSJBGJIGXNWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3.
What are the key properties of diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate?
diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate has a molecular weight of 330.36 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-dimethoxyphosphinothioylsulfanylbutanedioate is sourced from PubChem (CID 4004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).