6-chloro-3-methyl-4H-thiochromen-4-one

• ChemBase ID: 267812
• Molecular Formular: C10H7ClOS
• Molecular Mass: 210.67998
• Monoisotopic Mass: 209.99061352
• SMILES: c12c(=O)c(csc1ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2c(c1)c(=O)c(cs2)C
• InChI: InChI=1S/C10H7ClOS/c1-6-5-13-9-3-2-7(11)4-8(9)10(6)12/h2-5H,1H3
• InChIKey: CRMQGFYIVQOSFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-methyl-4H-thiochromen-4-one
• IUPAC Traditional name: 6-chloro-3-methylthiochromen-4-one
• Synonyms: 6-chloro-3-methyl-4H-thiochromen-4-one

Database IDs

• MDL Number: MFCD16547653
• PubChem SID: 164323722
• PubChem CID: 47003125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0669253
• LogD (pH = 7.4): 3.0669253
• Log P: 3.0669253
• Molar Refractivity: 56.9867 cm^3
• Polarizability: 21.690674 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.15

Product Information

• Purity: 95%