2-methyl-N-(oxetan-3-ylidene)propane-2-sulfinamide

• ChemBase ID: 61713
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: CC(C)(S(=O)N=C1COC1)C
• Canonical SMILES: CC(S(=O)N=C1COC1)(C)C
• InChI: InChI=1S/C7H13NO2S/c1-7(2,3)11(9)8-6-4-10-5-6/h4-5H2,1-3H3
• InChIKey: VKUZMNXQGKBLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(oxetan-3-ylidene)propane-2-sulfinamide
• IUPAC Traditional name: 2-methyl-N-(oxetan-3-ylidene)propane-2-sulfinamide
• Synonyms: 2-Methyl-N-(3-oxetanylidene)-2-propanesulfinamide; 2-Methyl-N-(oxetan-3-ylidene)propane-2-sulfinamide; 2-Methyl-N-(3-oxetanylidene)propane-2-sulfinamide

Database IDs

• CAS Number: 1158098-73-7
• MDL Number: MFCD14702522
• PubChem SID: 162027454
• PubChem CID: 46839995

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1276883
• LogD (pH = 7.4): 1.1276999
• Log P: 1.1277
• Molar Refractivity: 43.8472 cm^3
• Polarizability: 17.956331 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C7H13NO2S

DETAILS

Sigma Aldrich - L500429

Other Notes
Please note that Sigma-Aldrich does not collect analytical data for AldrichCPR products and that all sales are final.All AldrichCPR products, and other building blocks or screening compounds that are part of this collection, are also available as custom packaged libraries - for more details about this service or for further information on this product, please contact us at AldrichCPR@sial.com