2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

C10H17NO3S2 — CID 12889991

IUPAC2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(CS)C(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C10H17NO3S2/c1-6(4-15)8(12)11-7(9(13)14)5-16-10(11,2)3/h6-7,15H,4-5H2,1-3H3,(H,13,14)
InChIKeyJQBPNIQLNANJRQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP1.32
Rot. Bonds3

About 2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12889991) has the molecular formula C10H17NO3S2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID12889991
Molecular FormulaC10H17NO3S2
Molecular Weight263.38 g/mol
Exact Mass263.06
IUPAC Name2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC(CS)C(=O)N1C(C(=O)O)CSC1(C)C
InChIInChI=1S/C10H17NO3S2/c1-6(4-15)8(12)11-7(9(13)14)5-16-10(11,2)3/h6-7,15H,4-5H2,1-3H3,(H,13,14)
InChIKeyJQBPNIQLNANJRQ-UHFFFAOYSA-N
XLogP1.32
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 51.32
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 2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 12889991) is 2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is CC(CS)C(=O)N1C(C(=O)O)CSC1(C)C.
What is the InChIKey of 2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JQBPNIQLNANJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S2/c1-6(4-15)8(12)11-7(9(13)14)5-16-10(11,2)3/h6-7,15H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 263.38 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methyl-3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12889991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).