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

C11H16O4S — CID 152762136

IUPACdiethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
SMILESCCOC(=O)C1CSC2C(C(=O)OCC)C12
InChIInChI=1S/C11H16O4S/c1-3-14-10(12)6-5-16-9-7(6)8(9)11(13)15-4-2/h6-9H,3-5H2,1-2H3
InChIKeyYGBAGNKGCIQJGA-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.09
Rot. Bonds4

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

diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate (PubChem CID 152762136) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
PubChem CID152762136
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Namediethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
SMILESCCOC(=O)C1CSC2C(C(=O)OCC)C12
InChIInChI=1S/C11H16O4S/c1-3-14-10(12)6-5-16-9-7(6)8(9)11(13)15-4-2/h6-9H,3-5H2,1-2H3
InChIKeyYGBAGNKGCIQJGA-UHFFFAOYSA-N
XLogP1.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-5-ethoxycarbonyl-2,2-dimethyl-5-(sulfanylmethyl)thiolane-3-carboxylic acid
CID 178307376
Dimethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
CID 69258201
Ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate
CID 91552686
Diethyl 2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
CID 140586629
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
Ethyl 2-methyl-3-(4-methylthiolan-3-yl)propanoate
CID 176838274
Ethyl 3-(2,4-dimethylthiolan-3-yl)propanoate
CID 176838315
Ethyl 3-(4-methylthiolan-3-yl)propanoate
CID 176838340
ethyl (1R,5R,6S)-2-thiabicyclo[3.1.0]hexane-6-carboxylate
CID 71813900
4-(2,2-Dimethylthiolan-3-yl)oxane-2,6-dione
CID 165973280

Frequently Asked Questions

What is the IUPAC name of diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
The IUPAC name of diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate (CID 152762136) is diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate.
What is the SMILES notation for diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
The canonical SMILES for diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate is CCOC(=O)C1CSC2C(C(=O)OCC)C12.
What is the InChIKey of diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
The InChIKey is YGBAGNKGCIQJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-3-14-10(12)6-5-16-9-7(6)8(9)11(13)15-4-2/h6-9H,3-5H2,1-2H3.
What are the key properties of diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate has a molecular weight of 244.31 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate is sourced from PubChem (CID 152762136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).