2-chloro-1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethan-1-one

• ChemBase ID: 12440
• Molecular Formular: C10H9ClOS2
• Molecular Mass: 244.76086
• Monoisotopic Mass: 243.97833459
• SMILES: S1CCSc2c1ccc(c2)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)SCCS2
• InChI: InChI=1S/C10H9ClOS2/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5H,3-4,6H2
• InChIKey: VBXUCKQKYMNERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,3-dihydro-1,4-benzodithiin-6-yl)ethanone
• Synonyms: 6-Chloroacetyl-benzo-1,4-dithian

Database IDs

• CAS Number: 153275-57-1
• MDL Number: MFCD04038857
• PubChem SID: 160975747
• PubChem CID: 3842172

CALCULATED PROPERTIES

• Acid pKa: 15.293247
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6337757
• LogD (pH = 7.4): 2.6337757
• Log P: 2.6337757
• Molar Refractivity: 65.1692 cm^3
• Polarizability: 24.935894 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false