4-methyl-7-sulfanyl-2H-chromen-2-one

• ChemBase ID: 155913
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: Cc1cc(=O)oc2c1ccc(c2)S
• Canonical SMILES: Sc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C10H8O2S/c1-6-4-10(11)12-9-5-7(13)2-3-8(6)9/h2-5,13H,1H3
• InChIKey: BYDNGJQDDNBAHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-sulfanyl-2H-chromen-2-one
• IUPAC Traditional name: 4-methyl-7-sulfanylchromen-2-one
• Synonyms: 4-Methyl-7-thioumbelliferone; 7-Mercapto-4-methylcoumarin

Database IDs

• CAS Number: 137215-27-1
• MDL Number: MFCD00467591
• Beilstein Number: 7476043
• PubChem SID: 162250051; 24882868
• PubChem CID: 4690818

CALCULATED PROPERTIES

• Acid pKa: 5.8687882
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.02821
• LogD (pH = 7.4): 0.98883253
• Log P: 2.1759615
• Molar Refractivity: 53.8404 cm^3
• Polarizability: 20.576729 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 358 nm; λem 385 nm in methylene chloride

Safety Information

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

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C10H8O2S