Tetraethyl Dithiodisuccinate (TDDS)

C16H26O8S2 — CID 12031871

IUPACdiethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)SSC(CC(=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
MW410.50 g/mol
LogP1.90
Rot. Bonds17

About Tetraethyl Dithiodisuccinate (TDDS)

Tetraethyl Dithiodisuccinate (TDDS) (PubChem CID 12031871) has the molecular formula C16H26O8S2 and a molecular weight of 410.50 g/mol. Its IUPAC name is diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate.

Molecular Properties

Compound NameTetraethyl Dithiodisuccinate (TDDS)
PubChem CID12031871
Molecular FormulaC16H26O8S2
Molecular Weight410.50 g/mol
Exact Mass410.11
IUPAC Namediethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)SSC(CC(=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
XLogP1.90
TPSA156.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms26
Complexity427

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.90
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 Tetraethyl Dithiodisuccinate (TDDS)?
The IUPAC name of Tetraethyl Dithiodisuccinate (TDDS) (CID 12031871) is diethyl 2-[(1,4-diethoxy-1,4-dioxobutan-2-yl)disulfanyl]butanedioate.
What is the SMILES notation for Tetraethyl Dithiodisuccinate (TDDS)?
The canonical SMILES for Tetraethyl Dithiodisuccinate (TDDS) is CCOC(=O)CC(C(=O)OCC)SSC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of Tetraethyl Dithiodisuccinate (TDDS)?
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 Tetraethyl Dithiodisuccinate (TDDS)?
Tetraethyl Dithiodisuccinate (TDDS) has a molecular weight of 410.50 g/mol, XLogP of 1.90, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tetraethyl Dithiodisuccinate (TDDS) is sourced from PubChem (CID 12031871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).