3,4-dihydro-2H-1-benzothiopyran-4-one

• ChemBase ID: 146542
• Molecular Formular: C9H8OS
• Molecular Mass: 164.22422
• Monoisotopic Mass: 164.02958588
• SMILES: c1ccc2c(c1)C(=O)CCS2
• Canonical SMILES: O=C1CCSc2c1cccc2
• InChI: InChI=1S/C9H8OS/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
• InChIKey: CVQSWZMJOGOPAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 2,3-dihydro-1-benzothiopyran-4-one
• Synonyms: Thiochroman-4-one; 硫代色满-4-酮

Database IDs

• CAS Number: 3528-17-4
• EC Number: 222-548-1
• MDL Number: MFCD00006882
• PubChem SID: 24847485; 162240736
• PubChem CID: 19048

CALCULATED PROPERTIES

• Acid pKa: 15.442151
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9936743
• LogD (pH = 7.4): 1.9936743
• Log P: 1.9936743
• Molar Refractivity: 47.4092 cm^3
• Polarizability: 18.2229 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30 °C(lit.)
• Boiling Point: 154 °C/12 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Refractive Index: n20/D 1.6395(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H8OS

DETAILS

Sigma Aldrich - 122394

Packaging
10 g in glass bottle