1-oxa-4-thia-8-azaspiro[4.5]decane

• ChemBase ID: 118456
• Molecular Formular: C7H13NOS
• Molecular Mass: 159.24922
• Monoisotopic Mass: 159.07178504
• SMILES: C12(SCCO1)CCNCC2
• Canonical SMILES: N1CCC2(CC1)OCCS2
• InChI: InChI=1S/C7H13NOS/c1-3-8-4-2-7(1)9-5-6-10-7/h8H,1-6H2
• InChIKey: OAPBUOGJRXUBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxa-4-thia-8-azaspiro[4.5]decane
• IUPAC Traditional name: 1-oxa-4-thia-8-azaspiro[4.5]decane
• Synonyms: 1-oxa-4-thia-8-azaspiro[4.5]decane

Database IDs

• MDL Number: MFCD13176695
• PubChem SID: 162098461
• PubChem CID: 12805129

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1986387
• LogD (pH = 7.4): -1.2644018
• Log P: 0.99892265
• Molar Refractivity: 42.8212 cm^3
• Polarizability: 17.457504 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.352

Product Information

• Purity: 95+%