(3-methanesulfinylbutan-2-ylidene)amino N-methylcarbamate

• ChemBase ID: 157888
• Molecular Formular: C7H14N2O3S
• Molecular Mass: 206.26266
• Monoisotopic Mass: 206.07251332
• SMILES: CC(/C(=N/OC(=O)NC)/C)S(=O)C
• Canonical SMILES: CNC(=O)O/N=C(/C(S(=O)C)C)\C
• InChI: InChI=1S/C7H14N2O3S/c1-5(6(2)13(4)11)9-12-7(10)8-3/h6H,1-4H3,(H,8,10)
• InChIKey: RCTCYOQIGNPQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methanesulfinylbutan-2-ylidene)amino N-methylcarbamate
• IUPAC Traditional name: (3-methanesulfinylbutan-2-ylidene)amino N-methylcarbamate
• Synonyms: Butocarboximsulfoxide; 丁酮威亚砜

Database IDs

• CAS Number: 34681-24-8
• EC Number: 252-141-4
• MDL Number: MFCD00143879
• PubChem SID: 162252024; 24869124
• PubChem CID: 9576739

CALCULATED PROPERTIES

• Acid pKa: 13.762917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5324315
• LogD (pH = 7.4): -0.53242195
• Log P: -0.53242165
• Molar Refractivity: 51.3182 cm^3
• Polarizability: 19.955545 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H14N2O3S

DETAILS

Sigma Aldrich - 45719

Legal Information
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