3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid

C8H13NO3S2 — CID 12915543

IUPAC3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1CCSC1C(=O)O
InChIInChI=1S/C8H13NO3S2/c1-5(4-13)6(10)9-2-3-14-7(9)8(11)12/h5,7,13H,2-4H2,1H3,(H,11,12)
InChIKeyKVETWRVBONCQHK-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.54
Rot. Bonds3

About 3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid

3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid (PubChem CID 12915543) has the molecular formula C8H13NO3S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid
PubChem CID12915543
Molecular FormulaC8H13NO3S2
Molecular Weight235.33 g/mol
Exact Mass235.03
IUPAC Name3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1CCSC1C(=O)O
InChIInChI=1S/C8H13NO3S2/c1-5(4-13)6(10)9-2-3-14-7(9)8(11)12/h5,7,13H,2-4H2,1H3,(H,11,12)
InChIKeyKVETWRVBONCQHK-UHFFFAOYSA-N
XLogP0.54
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid (CID 12915543) is 3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid is CC(CS)C(=O)N1CCSC1C(=O)O.
What is the InChIKey of 3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is KVETWRVBONCQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S2/c1-5(4-13)6(10)9-2-3-14-7(9)8(11)12/h5,7,13H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid?
3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 235.33 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 12915543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).