5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

C9H15NO3S2 — CID 12890010

IUPAC5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)CCS)C1C(=O)O
InChIInChI=1S/C9H15NO3S2/c1-9(2)7(8(12)13)10(5-15-9)6(11)3-4-14/h7,14H,3-5H2,1-2H3,(H,12,13)
InChIKeyJZIVNBGXQCYBDP-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.07
Rot. Bonds3

About 5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid

5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 12890010) has the molecular formula C9H15NO3S2 and a molecular weight of 249.36 g/mol. Its IUPAC name is 5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID12890010
Molecular FormulaC9H15NO3S2
Molecular Weight249.36 g/mol
Exact Mass249.05
IUPAC Name5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SCN(C(=O)CCS)C1C(=O)O
InChIInChI=1S/C9H15NO3S2/c1-9(2)7(8(12)13)10(5-15-9)6(11)3-4-14/h7,14H,3-5H2,1-2H3,(H,12,13)
InChIKeyJZIVNBGXQCYBDP-UHFFFAOYSA-N
XLogP1.07
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.07
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 5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 12890010) is 5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is CC1(C)SCN(C(=O)CCS)C1C(=O)O.
What is the InChIKey of 5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is JZIVNBGXQCYBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S2/c1-9(2)7(8(12)13)10(5-15-9)6(11)3-4-14/h7,14H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid?
5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 249.36 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(3-sulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 12890010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).