octahydro-1H-spiro[naphthalene-2,2'-[1,3]thiazolidine]

• ChemBase ID: 51281
• Molecular Formular: C12H21NS
• Molecular Mass: 211.36684
• Monoisotopic Mass: 211.13947068
• SMILES: C12(NCCS1)CC1C(CC2)CCCC1
• Canonical SMILES: C1CCC2C(C1)CC1(CC2)NCCS1
• InChI: InChI=1S/C12H21NS/c1-2-4-11-9-12(13-7-8-14-12)6-5-10(11)3-1/h10-11,13H,1-9H2
• InChIKey: QGBHEKOPFUSDOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-spiro[naphthalene-2,2'-[1,3]thiazolidine]
• IUPAC Traditional name: octahydro-1H-spiro[naphthalene-2,2'-[1,3]thiazolidine]
• Synonyms: Octahydro-1H-spiro[naphthalene-2,2'-[1,3]thiazolidine]

Database IDs

• MDL Number: MFCD16140313
• PubChem SID: 162056044
• PubChem CID: 50853199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.108511016
• LogD (pH = 7.4): 1.3139851
• Log P: 2.958367
• Molar Refractivity: 62.9049 cm^3
• Polarizability: 25.2558 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43 °C; 41-43°C

Safety Information

• Storage Condition: Store under N2 at -18°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%