2-[(R)-octane-1-sulfinyl]ethan-1-ol

• ChemBase ID: 2154
• Molecular Formular: C10H22O2S
• Molecular Mass: 206.34548
• Monoisotopic Mass: 206.13405094
• SMILES: CCCCCCCC[S@@](=O)CCO
• Canonical SMILES: CCCCCCCC[S@@](=O)CCO
• InChI: InChI=1S/C10H22O2S/c1-2-3-4-5-6-7-9-13(12)10-8-11/h11H,2-10H2,1H3/t13-/m1/s1
• InChIKey: IRJUEMKMQDEOTQ-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(R)-octane-1-sulfinyl]ethan-1-ol
• IUPAC Traditional name: 2-[(R)-octane-1-sulfinyl]ethanol
• Synonyms: N-Octyl-2-Hydroxyethyl Sulfoxide

Database IDs

• PubChem SID: 160965608; 46508952
• PubChem CID: 9543425

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.181836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3085845
• LogD (pH = 7.4): 1.3085845
• Log P: 1.3085845
• Molar Refractivity: 59.3501 cm^3
• Polarizability: 23.381144 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.25
• LOG S: -1.95
• Solubility (Water): 2.30e+00 g/l

DETAILS

DrugBank - DB02415

Drug information: experimental