(1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid

C9H12O5S — CID 93077187

IUPAC(1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]2C(=O)C[C@@H]2S1(=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)/t5-,6+,7-/m0/s1
InChIKeyDGPAQPHMHJFRCA-XVMARJQXSA-N
MW232.26 g/mol
LogP-0.15
Rot. Bonds1

About (1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid

(1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid (PubChem CID 93077187) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is (1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
PubChem CID93077187
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name(1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]2C(=O)C[C@@H]2S1(=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)/t5-,6+,7-/m0/s1
InChIKeyDGPAQPHMHJFRCA-XVMARJQXSA-N
XLogP-0.15
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

C9H11NaO5S
CID 45356920
(1R,5S,6R,7S)-3,3-dioxo-3lambda6-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid
CID 139060519
(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
3,3-Dimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 124150314
3,3,7-Trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 146350736
(1R,7R)-3,3,7-trimethyl-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 166754876
(1R,4S)-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 3035237
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
(1R,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 29920175
7,7-Dibromo-3,3-dimethyl-2,2,6-trioxo-2lambda6-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 71623194

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The IUPAC name of (1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid (CID 93077187) is (1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid.
What is the SMILES notation for (1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The canonical SMILES for (1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]2C(=O)C[C@@H]2S1(=O)=O.
What is the InChIKey of (1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
The InChIKey is DGPAQPHMHJFRCA-XVMARJQXSA-N. 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)/t5-,6+,7-/m0/s1.
What are the key properties of (1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid?
(1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid has a molecular weight of 232.26 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylic acid is sourced from PubChem (CID 93077187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).