1-oxa-9-thiaspiro[5.5]undecan-4-amine

• ChemBase ID: 240991
• Molecular Formular: C9H17NOS
• Molecular Mass: 187.30238
• Monoisotopic Mass: 187.10308517
• SMILES: C12(OCCC(C1)N)CCSCC2
• Canonical SMILES: NC1CCOC2(C1)CCSCC2
• InChI: InChI=1S/C9H17NOS/c10-8-1-4-11-9(7-8)2-5-12-6-3-9/h8H,1-7,10H2
• InChIKey: XXXFWZIXMSXIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxa-9-thiaspiro[5.5]undecan-4-amine
• IUPAC Traditional name: 1-oxa-9-thiaspiro[5.5]undecan-4-amine
• Synonyms: 1-oxa-9-thiaspiro[5.5]undecan-4-amine

Database IDs

• MDL Number: MFCD22063134
• PubChem SID: 164296901
• PubChem CID: 71695413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9136329
• LogD (pH = 7.4): -2.5498886
• Log P: 0.11215618
• Molar Refractivity: 52.737 cm^3
• Polarizability: 21.127735 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.39

Product Information

• Purity: 95%