6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid

• ChemBase ID: 13808
• Molecular Formular: C9H13NO3S2
• Molecular Mass: 247.33442
• Monoisotopic Mass: 247.03368528
• SMILES: N1(C(=O)CSC1=S)CCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCN1C(=O)CSC1=S
• InChI: InChI=1S/C9H13NO3S2/c11-7-6-15-9(14)10(7)5-3-1-2-4-8(12)13/h1-6H2,(H,12,13)
• InChIKey: IRBFCXHIPZRVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid
• IUPAC Traditional name: 6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoic acid
• Synonyms: 6-(4-Oxo-2-thioxo-thiazolidin-3-yl)-hexanoic acid

Database IDs

• CAS Number: 4649-06-3
• MDL Number: MFCD00449878
• PubChem SID: 160977115
• PubChem CID: 78379

CALCULATED PROPERTIES

• Acid pKa: 4.438147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63208014
• LogD (pH = 7.4): -1.1297299
• Log P: 1.728576
• Molar Refractivity: 63.1682 cm^3
• Polarizability: 24.86923 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.604

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%