1-[(2-hydroxyethyl)sulfanyl]propan-2-ol

• ChemBase ID: 170507
• Molecular Formular: C5H12O2S
• Molecular Mass: 136.21258
• Monoisotopic Mass: 136.05580062
• SMILES: C(CSCCO)(O)C
• Canonical SMILES: OCCSCC(O)C
• InChI: InChI=1S/C5H12O2S/c1-5(7)4-8-3-2-6/h5-7H,2-4H2,1H3
• InChIKey: WNNRUOPGOIGERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-hydroxyethyl)sulfanyl]propan-2-ol
• IUPAC Traditional name: 1-[(2-hydroxyethyl)sulfanyl]propan-2-ol
• Synonyms: 1-[(2-Hydroxyethyl)thio]-2-propanol; 1-[(2-Hydroxyethyl)sulfanyl]propan-2-ol; SHP 100; Hydroxyethylthio Propanol

Database IDs

• CAS Number: 6713-03-7
• PubChem SID: 164226417
• PubChem CID: 110919

CALCULATED PROPERTIES

• Acid pKa: 15.086018
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.25942034
• LogD (pH = 7.4): -0.25942037
• Log P: -0.25942034
• Molar Refractivity: 36.3015 cm^3
• Polarizability: 14.257821 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Methanol
• Apperance: Colorless Oil