diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate

C16H26O8S — CID 12031872

IUPACdiethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate
SMILESCCOC(=O)CC(SC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O8S/c1-5-21-13(17)9-11(15(19)23-7-3)25-12(16(20)24-8-4)10-14(18)22-6-2/h11-12H,5-10H2,1-4H3
InChIKeySHTFXRVLQUKNJT-UHFFFAOYSA-N
MW378.44 g/mol
LogP1.49
Rot. Bonds12

About diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate

diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate (PubChem CID 12031872) has the molecular formula C16H26O8S and a molecular weight of 378.44 g/mol. Its IUPAC name is diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate.

Molecular Properties

Compound Namediethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate
PubChem CID12031872
Molecular FormulaC16H26O8S
Molecular Weight378.44 g/mol
Exact Mass378.13
IUPAC Namediethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate
SMILESCCOC(=O)CC(SC(CC(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O8S/c1-5-21-13(17)9-11(15(19)23-7-3)25-12(16(20)24-8-4)10-14(18)22-6-2/h11-12H,5-10H2,1-4H3
InChIKeySHTFXRVLQUKNJT-UHFFFAOYSA-N
XLogP1.49
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
2,3-Dimercaptopropan-1-ol tributyrate
CID 194061
Ethyl 3-(ethylthio)butyrate
CID 3021670
Tetrabutyl thiodisuccinate
CID 95182
Tetraethyl Dithiodisuccinate (TDDS)
CID 12031871
Ethyl 4-(ethylsulfanyl)-4-oxobutanoate
CID 13198662
Carbomethoxymethyl 1,2-di(carbomethoxy)ethyl sulfide
CID 129793790
Ethyl 3-(4-ethoxy-4-oxobutan-2-yl)sulfanylbutanoate
CID 240317
2-(2-Butanoyloxyethylsulfanyl)ethyl butanoate
CID 250112
Diethyl 4,4'-sulfanediyldibutanoate
CID 286338
Diethyl 2-acetylsulfanylbutanedioate
CID 13662408
Butyl 4-(4-butoxy-4-oxobutyl)sulfanylbutanoate
CID 21505061

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate?
The IUPAC name of diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate (CID 12031872) is diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate.
What is the SMILES notation for diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate?
The canonical SMILES for diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate is CCOC(=O)CC(SC(CC(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate?
The InChIKey is SHTFXRVLQUKNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O8S/c1-5-21-13(17)9-11(15(19)23-7-3)25-12(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)sulfanylbutanedioate?
diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate has a molecular weight of 378.44 g/mol, XLogP of 1.49, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,4-diethoxy-1,4-dioxobutan-2-yl)sulfanylbutanedioate is sourced from PubChem (CID 12031872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).