2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid

C8H13NO4S2 — CID 21427057

IUPAC2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(S)(C(=O)O)C1NC(C(=O)O)CS1
InChIInChI=1S/C8H13NO4S2/c1-2-8(14,7(12)13)6-9-4(3-15-6)5(10)11/h4,6,9,14H,2-3H2,1H3,(H,10,11)(H,12,13)
InChIKeyUAKBNNWKSNMYRO-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.27
Rot. Bonds4

About 2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid

2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 21427057) has the molecular formula C8H13NO4S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID21427057
Molecular FormulaC8H13NO4S2
Molecular Weight251.33 g/mol
Exact Mass251.03
IUPAC Name2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCC(S)(C(=O)O)C1NC(C(=O)O)CS1
InChIInChI=1S/C8H13NO4S2/c1-2-8(14,7(12)13)6-9-4(3-15-6)5(10)11/h4,6,9,14H,2-3H2,1H3,(H,10,11)(H,12,13)
InChIKeyUAKBNNWKSNMYRO-UHFFFAOYSA-N
XLogP0.27
TPSA86.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid (CID 21427057) is 2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid is CCC(S)(C(=O)O)C1NC(C(=O)O)CS1.
What is the InChIKey of 2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UAKBNNWKSNMYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S2/c1-2-8(14,7(12)13)6-9-4(3-15-6)5(10)11/h4,6,9,14H,2-3H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid?
2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 0.27, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxy-1-sulfanylpropyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 21427057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).