7-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]heptanoic acid

• ChemBase ID: 10848
• Molecular Formular: C11H17NO2S2
• Molecular Mass: 259.38818
• Monoisotopic Mass: 259.07007079
• SMILES: n1c(scc1C)SCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCSc1scc(n1)C
• InChI: InChI=1S/C11H17NO2S2/c1-9-8-16-11(12-9)15-7-5-3-2-4-6-10(13)14/h8H,2-7H2,1H3,(H,13,14)
• InChIKey: JHUHIEQJCGXEMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]heptanoic acid
• IUPAC Traditional name: 7-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]heptanoic acid
• Synonyms: 7-(4-Methyl-thiazol-2-ylsulfanyl)-heptanoic acid

Database IDs

• MDL Number: MFCD00475038
• PubChem SID: 160974155
• PubChem CID: 3110790

CALCULATED PROPERTIES

• Acid pKa: 4.662861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4128664
• LogD (pH = 7.4): 0.63532317
• Log P: 3.309461
• Molar Refractivity: 67.4813 cm^3
• Polarizability: 26.374895 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false