2-(cyclohex-3-en-1-yl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase ID: 14337
• Molecular Formular: C10H15NO2S
• Molecular Mass: 213.2966
• Monoisotopic Mass: 213.08234973
• SMILES: C1(C2CCC=CC2)NC(CS1)C(=O)O
• Canonical SMILES: OC(=O)C1CSC(N1)C1CCC=CC1
• InChI: InChI=1S/C10H15NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-2,7-9,11H,3-6H2,(H,12,13)
• InChIKey: KORGWTQUZHJROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclohex-3-en-1-yl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC Traditional name: 2-(cyclohex-3-en-1-yl)-1,3-thiazolidine-4-carboxylic acid
• Synonyms: 2-Cyclohex-3-en-1-yl-1,3-thiazolidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02112792
• PubChem SID: 160977644
• PubChem CID: 3141769

CALCULATED PROPERTIES

• Acid pKa: 3.198454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.74647015
• LogD (pH = 7.4): -0.8514018
• Log P: -0.74862796
• Molar Refractivity: 57.5756 cm^3
• Polarizability: 22.563904 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false