(3S)-2-methylthiolan-3-ol

• ChemBase ID: 286309
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: S1C([C@H](CC1)O)C
• Canonical SMILES: O[C@H]1CCSC1C
• InChI: InChI=1S/C5H10OS/c1-4-5(6)2-3-7-4/h4-6H,2-3H2,1H3/t4?,5-/m0/s1
• InChIKey: HAUQWGSXLBQNPN-AKGZTFGVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-methylthiolan-3-ol
• IUPAC Traditional name: (3S)-2-methylthiolan-3-ol
• Synonyms: (3S)-2-methylthiolan-3-ol

Database IDs

• MDL Number: MFCD21602773
• PubChem SID: 180671840
• PubChem CID: 73994847

CALCULATED PROPERTIES

• Acid pKa: 14.601862
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.50896674
• LogD (pH = 7.4): 0.50896674
• Log P: 0.50896674
• Molar Refractivity: 32.394 cm^3
• Polarizability: 12.893737 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.416

Product Information

• Purity: 95%