diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate

C16H26O8S2 — CID 12031871

IUPACdiethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate
SMILESCCOC(=O)CC(SSC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O8S2/c1-5-21-13(17)9-11(15(19)23-7-3)25-26-12(16(20)24-8-4)10-14(18)22-6-2/h11-12H,5-10H2,1-4H3
InChIKeyWGYLQNYATPZUIZ-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.14
Rot. Bonds13

About diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate

diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate (PubChem CID 12031871) has the molecular formula C16H26O8S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate
PubChem CID12031871
Molecular FormulaC16H26O8S2
Molecular Weight410.51 g/mol
Exact Mass410.11
IUPAC Namediethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate
SMILESCCOC(=O)CC(SSC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O8S2/c1-5-21-13(17)9-11(15(19)23-7-3)25-26-12(16(20)24-8-4)10-14(18)22-6-2/h11-12H,5-10H2,1-4H3
InChIKeyWGYLQNYATPZUIZ-UHFFFAOYSA-N
XLogP2.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

Malathion
CID 4004
Diisopropyl thiomalate
CID 116011
1,4-Diethyl 2-sulfanylbutanedioate
CID 11458400
1,4-Diethyl 2-((diethoxyphosphinothioyl)thio)butanedioate
CID 225316
Tetrabutyl thiodisuccinate
CID 95182
Diethyl dimercaptosuccinate
CID 152225
Diisopropyl 2,3-dimercaptosuccinate
CID 3081157
Butanedioic acid, 2-[(dipropoxyphosphinothioyl)thio]-, 1,4-dibutyl ester
CID 109346
(R)-Malathion
CID 12358970
Butanedioic acid, 2-mercapto-, 1,4-dibutyl ester
CID 97984
Succinic acid, mercapto-, diethyl ester, propyl methylphosphonotrithioate
CID 86588
Carb-N-propoxy malathion
CID 107157

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate?
The IUPAC name of diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate (CID 12031871) is diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate.
What is the SMILES notation for diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate?
The canonical SMILES for diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate is CCOC(=O)CC(SSC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate?
The InChIKey is WGYLQNYATPZUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8S2/c1-5-21-13(17)9-11(15(19)23-7-3)25-26-12(16(20)24-8-4)10-14(18)22-6-2/h11-12H,5-10H2,1-4H3.
What are the key properties of diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate?
diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate has a molecular weight of 410.51 g/mol, XLogP of 2.14, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate is sourced from PubChem (CID 12031871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).