3,4-dihydro-1H-spiro[naphthalene-2,2'-[1,3]thiazolidine]-4'-one

• ChemBase ID: 51177
• Molecular Formular: C12H13NOS
• Molecular Mass: 219.30272
• Monoisotopic Mass: 219.07178504
• SMILES: C12(NC(=O)CS1)Cc1c(CC2)cccc1
• Canonical SMILES: O=C1CSC2(N1)CCc1c(C2)cccc1
• InChI: InChI=1S/C12H13NOS/c14-11-8-15-12(13-11)6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-8H2,(H,13,14)
• InChIKey: OMHBHFDVHZBHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-1H-spiro[naphthalene-2,2'-[1,3]thiazolidine]-4'-one
• IUPAC Traditional name: 3,4-dihydro-1H-spiro[naphthalene-2,2'-[1,3]thiazolidine]-4'-one
• Synonyms: 3,4-Dihydro-1H-spiro[naphthalene-2,2'-[1,3]thiazolidine]-4'-one

Database IDs

• MDL Number: MFCD16140281
• PubChem SID: 162055940
• PubChem CID: 50853167

CALCULATED PROPERTIES

• Acid pKa: 11.5892935
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9244769
• LogD (pH = 7.4): 1.9244523
• Log P: 1.9244771
• Molar Refractivity: 62.3656 cm^3
• Polarizability: 24.194557 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 201 °C; 200-201°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%