5-(1,2,3-trithian-4-yl)pentanoic acid

• ChemBase ID: 179023
• Molecular Formular: C8H14O2S3
• Molecular Mass: 238.39056
• Monoisotopic Mass: 238.01559269
• SMILES: S1CCC(SS1)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCC1CCSSS1
• InChI: InChI=1S/C8H14O2S3/c9-8(10)4-2-1-3-7-5-6-11-13-12-7/h7H,1-6H2,(H,9,10)
• InChIKey: NBMATVIMURBZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2,3-trithian-4-yl)pentanoic acid
• IUPAC Traditional name: 5-(1,2,3-trithian-4-yl)pentanoic acid
• Synonyms: 1,2,3-Trithiane-4-pentanoic Acid

Database IDs

• CAS Number: 1204245-29-3
• PubChem SID: 164234933
• PubChem CID: 18417507

CALCULATED PROPERTIES

• Acid pKa: 4.3146443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4973289
• LogD (pH = 7.4): -0.24410504
• Log P: 2.708178
• Molar Refractivity: 60.1272 cm^3
• Polarizability: 24.546381 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T871000

Used in the process for preparation of thioctic acid with low solvent residue.