3H-spiro[2-benzothiophene-1,4'-piperidine] hydrochloride

• ChemBase ID: 51300
• Molecular Formular: C12H16ClNS
• Molecular Mass: 241.78014
• Monoisotopic Mass: 241.0691982
• SMILES: S1C2(c3c(C1)cccc3)CCNCC2.Cl
• Canonical SMILES: N1CCC2(CC1)SCc1c2cccc1.Cl
• InChI: InChI=1S/C12H15NS.ClH/c1-2-4-11-10(3-1)9-14-12(11)5-7-13-8-6-12;/h1-4,13H,5-9H2;1H
• InChIKey: QYYXTMKOBDSRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3H-spiro[2-benzothiophene-1,4'-piperidine] hydrochloride
• IUPAC Traditional name: 3H-spiro[2-benzothiophene-1,4'-piperidine] hydrochloride
• Synonyms: 4-Spiro-[1-thiophthalane] piperidine hydrochloride

Database IDs

• CAS Number: 191673-07-1
• MDL Number: MFCD02179150
• PubChem SID: 162056063
• PubChem CID: 18427495

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3453207
• LogD (pH = 7.4): -0.40666038
• Log P: 1.851695
• Molar Refractivity: 62.3017 cm^3
• Polarizability: 24.537903 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%