diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate

C14H22O8S2 — CID 139622070

IUPACdiethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
SMILESCCOC(=O)C(SSC(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O8S2/c1-5-19-11(15)9(12(16)20-6-2)23-24-10(13(17)21-7-3)14(18)22-8-4/h9-10H,5-8H2,1-4H3
InChIKeyCOBMRJDJHBTLGI-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.36
Rot. Bonds11

About diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate

diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate (PubChem CID 139622070) has the molecular formula C14H22O8S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
PubChem CID139622070
Molecular FormulaC14H22O8S2
Molecular Weight382.46 g/mol
Exact Mass382.08
IUPAC Namediethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
SMILESCCOC(=O)C(SSC(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O8S2/c1-5-19-11(15)9(12(16)20-6-2)23-24-10(13(17)21-7-3)14(18)22-8-4/h9-10H,5-8H2,1-4H3
InChIKeyCOBMRJDJHBTLGI-UHFFFAOYSA-N
XLogP1.36
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethylsulfanyl-3-oxobutanoate
CID 10511894
diethyl 2,3-difluorobutanedioate
CID 12868425
ethyl 2,2-bis(sulfanyl)acetate
CID 21446775
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
diethyl 2-methylpropanedioate;zirconium
CID 174876844
[(2S)-1-ethoxy-1-oxopropan-2-yl]-trimethylazanium
CID 100930831
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
ethyl 2-methoxycarbonylsulfanylpropanoate
CID 122588539
diethyl 2-(tert-butylsulfanylmethyl)propanedioate
CID 57141018
ethyl acetate;λ2-plumbane
CID 173068495
ethyl (2R)-2-amino-3-[[(2R)-2-amino-3-ethoxy-3-oxopropyl]disulfanyl]propanoate
CID 6993069

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate?
The IUPAC name of diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate (CID 139622070) is diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate?
The canonical SMILES for diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate is CCOC(=O)C(SSC(C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate?
The InChIKey is COBMRJDJHBTLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8S2/c1-5-19-11(15)9(12(16)20-6-2)23-24-10(13(17)21-7-3)14(18)22-8-4/h9-10H,5-8H2,1-4H3.
What are the key properties of diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate?
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate has a molecular weight of 382.46 g/mol, XLogP of 1.36, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate is sourced from PubChem (CID 139622070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).