3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid

C9H16NO4S+ — CID 91360267

IUPAC3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CSCC1C(=O)O
InChIInChI=1S/C9H15NO4S/c1-9(2,3)10(8(13)14)5-15-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H-,11,12,13,14)/p+1
InChIKeyWBBJHWNHNOXCMT-UHFFFAOYSA-O
MW234.30 g/mol
LogP1.44
Rot. Bonds1

About 3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid

3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid (PubChem CID 91360267) has the molecular formula C9H16NO4S+ and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid
PubChem CID91360267
Molecular FormulaC9H16NO4S+
Molecular Weight234.30 g/mol
Exact Mass234.08
IUPAC Name3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CSCC1C(=O)O
InChIInChI=1S/C9H15NO4S/c1-9(2,3)10(8(13)14)5-15-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H-,11,12,13,14)/p+1
InChIKeyWBBJHWNHNOXCMT-UHFFFAOYSA-O
XLogP1.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid?
The IUPAC name of 3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid (CID 91360267) is 3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid.
What is the SMILES notation for 3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid?
The canonical SMILES for 3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid is CC(C)(C)[N+]1(C(=O)O)CSCC1C(=O)O.
What is the InChIKey of 3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid?
The InChIKey is WBBJHWNHNOXCMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15NO4S/c1-9(2,3)10(8(13)14)5-15-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H-,11,12,13,14)/p+1.
What are the key properties of 3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid?
3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,3-thiazolidin-3-ium-3,4-dicarboxylic acid is sourced from PubChem (CID 91360267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).