3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate

C9H11O5S- — CID 74600399

IUPAC3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate
SMILESCC1(C)C(C(=O)[O-])C2C(=O)CC2S1(=O)=O
InChIInChI=1S/C9H12O5S/c1-9(2)7(8(11)12)6-4(10)3-5(6)15(9,13)14/h5-7H,3H2,1-2H3,(H,11,12)/p-1
InChIKeyDGPAQPHMHJFRCA-UHFFFAOYSA-M
MW231.25 g/mol
LogP-1.48
Rot. Bonds1

About 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate

3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 74600399) has the molecular formula C9H11O5S- and a molecular weight of 231.25 g/mol. Its IUPAC name is 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Name3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID74600399
Molecular FormulaC9H11O5S-
Molecular Weight231.25 g/mol
Exact Mass231.03
IUPAC Name3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate
SMILESCC1(C)C(C(=O)[O-])C2C(=O)CC2S1(=O)=O
InChIInChI=1S/C9H12O5S/c1-9(2)7(8(11)12)6-4(10)3-5(6)15(9,13)14/h5-7H,3H2,1-2H3,(H,11,12)/p-1
InChIKeyDGPAQPHMHJFRCA-UHFFFAOYSA-M
XLogP-1.48
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate with MolForge

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Related Compounds

C9H11NaO5S
CID 45356920
dimethyl (1S,5R,6S,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 337655
Dimethyl 3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 3890435
(1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 10082748
dimethyl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10355335
dipropan-2-yl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10358502
dimethyl (1R,5S,6R,7R)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 12914640
3,3-Dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 124150314
(1R,4S)-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 3035237
diethyl (1R,5R,6R,7S)-2,2-dioxo-2lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylate
CID 10401958
3,3-Dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 18541919
(1R,4S,5S)-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 29920170

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate (CID 74600399) is 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate is CC1(C)C(C(=O)[O-])C2C(=O)CC2S1(=O)=O.
What is the InChIKey of 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is DGPAQPHMHJFRCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O5S/c1-9(2)7(8(11)12)6-4(10)3-5(6)15(9,13)14/h5-7H,3H2,1-2H3,(H,11,12)/p-1.
What are the key properties of 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate?
3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 231.25 g/mol, XLogP of -1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 74600399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).