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

• ChemBase ID: 139633
• Molecular Formular: C10H10OS
• Molecular Mass: 178.2508
• Monoisotopic Mass: 178.04523594
• SMILES: Cc1ccc2c(c1)C(=O)CCS2
• Canonical SMILES: Cc1ccc2c(c1)C(=O)CCS2
• InChI: InChI=1S/C10H10OS/c1-7-2-3-10-8(6-7)9(11)4-5-12-10/h2-3,6H,4-5H2,1H3
• InChIKey: BYWVVMGBFKFYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,4-dihydro-2H-1-benzothiopyran-4-one
• IUPAC Traditional name: 6-methyl-2,3-dihydro-1-benzothiopyran-4-one
• Synonyms: 6-Methylbenzothiopyran-4(4H)-one; 6-Methylthiochroman-4-one; 6-甲基苯并噻喃-4(4H)-酮; 6-甲基硫代苯并二氢吡喃-4-酮

Database IDs

• CAS Number: 6948-34-1
• EC Number: 230-114-8
• MDL Number: MFCD00089270
• PubChem SID: 162233881; 24882332
• PubChem CID: 81380

CALCULATED PROPERTIES

• Acid pKa: 15.4617605
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5070956
• LogD (pH = 7.4): 2.5070956
• Log P: 2.5070956
• Molar Refractivity: 52.4504 cm^3
• Polarizability: 19.987696 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-45 °C(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10OS

DETAILS

Sigma Aldrich - 630683

Packaging
5 g in glass bottle