4-(thiomorpholin-4-ylmethyl)benzoic acid hydrochloride

• ChemBase ID: 267405
• Molecular Formular: C12H16ClNO2S
• Molecular Mass: 273.77894
• Monoisotopic Mass: 273.05902744
• SMILES: C(=O)(c1ccc(CN2CCSCC2)cc1)O.Cl
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCSCC1.Cl
• InChI: InChI=1S/C12H15NO2S.ClH/c14-12(15)11-3-1-10(2-4-11)9-13-5-7-16-8-6-13;/h1-4H,5-9H2,(H,14,15);1H
• InChIKey: HIOVCLSMVPAOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiomorpholin-4-ylmethyl)benzoic acid hydrochloride
• IUPAC Traditional name: 4-(thiomorpholin-4-ylmethyl)benzoic acid hydrochloride
• Synonyms: 4-(thiomorpholin-4-ylmethyl)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD16547568
• PubChem SID: 164323315
• PubChem CID: 47003013

CALCULATED PROPERTIES

• Acid pKa: 3.6191866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7881322
• LogD (pH = 7.4): -0.8300635
• Log P: -0.78628016
• Molar Refractivity: 67.217 cm^3
• Polarizability: 25.713587 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.097

Product Information

• Purity: 95%