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

C9H11NaO5S — CID 45356920

IUPACsodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate
SMILESCC1(C)C(C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+]
InChIInChI=1S/C9H12O5S.Na/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);/q;+1/p-1
InChIKeyIAHDBMHSOGCIIS-UHFFFAOYSA-M
MW254.24 g/mol
LogP-4.48
Rot. Bonds1

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

sodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate (PubChem CID 45356920) has the molecular formula C9H11NaO5S and a molecular weight of 254.24 g/mol. Its IUPAC name is sodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate.

Molecular Properties

Compound Namesodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate
PubChem CID45356920
Molecular FormulaC9H11NaO5S
Molecular Weight254.24 g/mol
Exact Mass254.02
IUPAC Namesodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate
SMILESCC1(C)C(C(=O)[O-])C2C(=O)CC2S1(=O)=O.[Na+]
InChIInChI=1S/C9H12O5S.Na/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);/q;+1/p-1
InChIKeyIAHDBMHSOGCIIS-UHFFFAOYSA-M
XLogP-4.48
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-4.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate?
The IUPAC name of sodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate (CID 45356920) is sodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate.
What is the SMILES notation for sodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate?
The canonical SMILES for sodium 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.[Na+].
What is the InChIKey of sodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate?
The InChIKey is IAHDBMHSOGCIIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O5S.Na/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);/q;+1/p-1.
What are the key properties of sodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate?
sodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate has a molecular weight of 254.24 g/mol, XLogP of -4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,3-dimethyl-2,2,6-trioxo-2λ6-thiabicyclo[3.2.0]heptane-4-carboxylate is sourced from PubChem (CID 45356920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).