thian-4-ol

• ChemBase ID: 57256
• Molecular Formular: C5H10OS
• Molecular Mass: 118.1973
• Monoisotopic Mass: 118.04523594
• SMILES: S1CCC(CC1)O
• Canonical SMILES: OC1CCSCC1
• InChI: InChI=1S/C5H10OS/c6-5-1-3-7-4-2-5/h5-6H,1-4H2
• InChIKey: YODQQARABJQLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thian-4-ol
• IUPAC Traditional name: thian-4-ol
• Synonyms: 4-Tetrahydrothiopyranol; Tetrahydrothiopyran-4-ol; Tetrahydro-2H-thiopyran-4-ol; 四氢噻喃-4-醇; 四氢-2H-硫代吡喃-4-醇

Database IDs

• CAS Number: 29683-23-6
• MDL Number: MFCD02942489
• PubChem SID: 24878492; 162062019
• PubChem CID: 576296

CALCULATED PROPERTIES

• Acid pKa: 15.207104
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.33408317
• LogD (pH = 7.4): 0.33408317
• Log P: 0.33408317
• Molar Refractivity: 32.7144 cm^3
• Polarizability: 12.891942 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-51 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H10OS

DETAILS

Sigma Aldrich - 540714

Packaging
1 g in glass bottle