3-[(2-hydroxyethyl)sulfanyl]propan-1-ol

• ChemBase ID: 272570
• Molecular Formular: C5H12O2S
• Molecular Mass: 136.21258
• Monoisotopic Mass: 136.05580062
• SMILES: S(CCCO)CCO
• Canonical SMILES: OCCSCCCO
• InChI: InChI=1S/C5H12O2S/c6-2-1-4-8-5-3-7/h6-7H,1-5H2
• InChIKey: YJGRQEWXDDCCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)sulfanyl]propan-1-ol
• IUPAC Traditional name: 3-[(2-hydroxyethyl)sulfanyl]propan-1-ol
• Synonyms: 3-[(2-hydroxyethyl)sulfanyl]propan-1-ol

Database IDs

• MDL Number: MFCD12179479
• PubChem SID: 164328480
• PubChem CID: 220278

CALCULATED PROPERTIES

• Acid pKa: 15.401776
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.46012816
• LogD (pH = 7.4): -0.4601282
• Log P: -0.46012816
• Molar Refractivity: 36.5941 cm^3
• Polarizability: 14.25703 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.427

Product Information

• Purity: 95%