7,7-dimethyl-6,8-dioxa-2-thiaspiro[3.5]nonane

• ChemBase ID: 117046
• Molecular Formular: C8H14O2S
• Molecular Mass: 174.26056
• Monoisotopic Mass: 174.07145069
• SMILES: C1(OCC2(CO1)CSC2)(C)C
• Canonical SMILES: CC1(C)OCC2(CO1)CSC2
• InChI: InChI=1S/C8H14O2S/c1-7(2)9-3-8(4-10-7)5-11-6-8/h3-6H2,1-2H3
• InChIKey: WLQJZDNKAAMIBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-6,8-dioxa-2-thiaspiro[3.5]nonane
• IUPAC Traditional name: 7,7-dimethyl-6,8-dioxa-2-thiaspiro[3.5]nonane
• Synonyms: 7,7-dimethyl-6,8-dioxa-2-thiaspiro[3.5]nonane

Database IDs

• MDL Number: MFCD21091986
• PubChem SID: 162102127
• PubChem CID: 52903783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0170158
• LogD (pH = 7.4): 1.0170158
• Log P: 1.0170158
• Molar Refractivity: 46.4022 cm^3
• Polarizability: 18.464031 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.632

Product Information

• Purity: 95%