(3-methylthietan-3-yl)methanol

• ChemBase ID: 64019
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: C1(CSC1)(C)CO
• Canonical SMILES: OCC1(C)CSC1
• InChI: InChI=1S/C5H10OS/c1-5(2-6)3-7-4-5/h6H,2-4H2,1H3
• InChIKey: DGKBZCVRJYWBAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylthietan-3-yl)methanol
• IUPAC Traditional name: (3-methylthietan-3-yl)methanol
• Synonyms: (3-methyl-3-thietanyl)methanol; (3-Methylthietan-3-yl)methanol

Database IDs

• CAS Number: 57523-13-4
• MDL Number: MFCD19982771
• PubChem SID: 162029758
• PubChem CID: 15773547

CALCULATED PROPERTIES

• Acid pKa: 15.066878
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.59536237
• LogD (pH = 7.4): 0.59536237
• Log P: 0.59536237
• Molar Refractivity: 32.4205 cm^3
• Polarizability: 12.89231 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%