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

C9H12O6S — CID 140586631

IUPACdimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
SMILESCOC(=O)C1CS(=O)(=O)C2C(C(=O)OC)C12
InChIInChI=1S/C9H12O6S/c1-14-8(10)4-3-16(12,13)7-5(4)6(7)9(11)15-2/h4-7H,3H2,1-2H3
InChIKeyKBSWMCTXKQBLRP-UHFFFAOYSA-N
MW248.26 g/mol
LogP-1.01
Rot. Bonds2

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

dimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate (PubChem CID 140586631) has the molecular formula C9H12O6S and a molecular weight of 248.26 g/mol. Its IUPAC name is dimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
PubChem CID140586631
Molecular FormulaC9H12O6S
Molecular Weight248.26 g/mol
Exact Mass248.04
IUPAC Namedimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate
SMILESCOC(=O)C1CS(=O)(=O)C2C(C(=O)OC)C12
InChIInChI=1S/C9H12O6S/c1-14-8(10)4-3-16(12,13)7-5(4)6(7)9(11)15-2/h4-7H,3H2,1-2H3
InChIKeyKBSWMCTXKQBLRP-UHFFFAOYSA-N
XLogP-1.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
The IUPAC name of dimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate (CID 140586631) is dimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate.
What is the SMILES notation for dimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
The canonical SMILES for dimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate is COC(=O)C1CS(=O)(=O)C2C(C(=O)OC)C12.
What is the InChIKey of dimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
The InChIKey is KBSWMCTXKQBLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6S/c1-14-8(10)4-3-16(12,13)7-5(4)6(7)9(11)15-2/h4-7H,3H2,1-2H3.
What are the key properties of dimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate?
dimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate has a molecular weight of 248.26 g/mol, XLogP of -1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-dioxo-2λ6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylate is sourced from PubChem (CID 140586631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).