20-sulfanyl-3,6,9,12,15,18-hexaoxaicosan-1-ol

• ChemBase ID: 2143
• Molecular Formular: C14H30O7S
• Molecular Mass: 342.4488
• Monoisotopic Mass: 342.1712243
• SMILES: SCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCS
• InChI: InChI=1S/C14H30O7S/c15-1-2-16-3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-13-14-22/h15,22H,1-14H2
• InChIKey: ACMBXVJDKVNCGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 20-sulfanyl-3,6,9,12,15,18-hexaoxaicosan-1-ol
• IUPAC Traditional name: 20-sulfanyl-3,6,9,12,15,18-hexaoxaicosan-1-ol
• Synonyms: 1-Deoxy-1-Thio-Heptaethylene Glycol

Database IDs

• PubChem SID: 46508454; 160965597
• PubChem CID: 446506

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967227
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.39508393
• LogD (pH = 7.4): -0.39616036
• Log P: -0.3950702
• Molar Refractivity: 86.9972 cm^3
• Polarizability: 34.452465 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.18
• LOG S: -3.3
• Solubility (Water): 1.72e-01 g/l

DETAILS

DrugBank - DB02404

Drug information: experimental