[4-(thiophen-2-yl)oxan-4-yl]methanol

• ChemBase ID: 77513
• Molecular Formular: C10H14O2S
• Molecular Mass: 198.28196
• Monoisotopic Mass: 198.07145069
• SMILES: O1CCC(c2cccs2)(CC1)CO
• Canonical SMILES: OCC1(CCOCC1)c1cccs1
• InChI: InChI=1S/C10H14O2S/c11-8-10(3-5-12-6-4-10)9-2-1-7-13-9/h1-2,7,11H,3-6,8H2
• InChIKey: JHVRUEHWCGLJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiophen-2-yl)oxan-4-yl]methanol
• IUPAC Traditional name: [4-(thiophen-2-yl)oxan-4-yl]methanol
• Synonyms: (4-thien-2-yltetrahydropyran-4-yl)methanol; (4-Thien-2-yltetrahydropyran-4-yl)methanol; 4-(Hydroxymethyl)-4-(thien-2-yl)tetrahydro-2H-pyran

Database IDs

• CAS Number: 906352-94-1
• MDL Number: MFCD09879932
• PubChem SID: 162042385
• PubChem CID: 24229668

CALCULATED PROPERTIES

• Acid pKa: 14.847104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.327896
• LogD (pH = 7.4): 1.327896
• Log P: 1.327896
• Molar Refractivity: 52.9378 cm^3
• Polarizability: 20.547794 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%