diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate

C11H16O6S — CID 140586629

IUPACdiethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
SMILESCCOC(=O)C1CS(=O)(=O)C2C(C(=O)OCC)C12
InChIInChI=1S/C11H16O6S/c1-3-16-10(12)6-5-18(14,15)9-7(6)8(9)11(13)17-4-2/h6-9H,3-5H2,1-2H3
InChIKeyCSVWFBAHRSYUFQ-UHFFFAOYSA-N
MW276.31 g/mol
LogP-0.23
Rot. Bonds4

About diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate

diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate (PubChem CID 140586629) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
PubChem CID140586629
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Namediethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
SMILESCCOC(=O)C1CS(=O)(=O)C2C(C(=O)OCC)C12
InChIInChI=1S/C11H16O6S/c1-3-16-10(12)6-5-18(14,15)9-7(6)8(9)11(13)17-4-2/h6-9H,3-5H2,1-2H3
InChIKeyCSVWFBAHRSYUFQ-UHFFFAOYSA-N
XLogP-0.23
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Dimethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
CID 69258201
ethyl (1S,4R,5R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4-carboxylate
CID 71122163
Dimethyl 2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
CID 140586631
Dimethyl 2-oxo-2lambda4-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
CID 141143700
Diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
CID 152762136
Ethyl 5,5-dioxo-5lambda6-thiaspiro[2.4]heptane-2-carboxylate
CID 166523931
ethyl 2-[(3R,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 1382305
ethyl 2-[(3S,4R)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 1382306
Ethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 5013688
ethyl 2-[(3S,4S)-4-(2-ethoxy-2-oxoethyl)-1,1-dioxothiolan-3-yl]acetate
CID 6555936
2-(1,1-Dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid
CID 79426177
trans-methyl (2R,3R)-2-ethylsulfonyl-3-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 142840062

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
The IUPAC name of diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate (CID 140586629) is diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate.
What is the SMILES notation for diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
The canonical SMILES for diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate is CCOC(=O)C1CS(=O)(=O)C2C(C(=O)OCC)C12.
What is the InChIKey of diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
The InChIKey is CSVWFBAHRSYUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6S/c1-3-16-10(12)6-5-18(14,15)9-7(6)8(9)11(13)17-4-2/h6-9H,3-5H2,1-2H3.
What are the key properties of diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate has a molecular weight of 276.31 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate is sourced from PubChem (CID 140586629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).