(1-methanesulfonyl-3,3-dimethylbutan-2-ylidene)amino N-methylcarbamate

• ChemBase ID: 158795
• Molecular Formular: C9H18N2O4S
• Molecular Mass: 250.31522
• Monoisotopic Mass: 250.09872807
• SMILES: CC(C)(C)/C(=N\OC(=O)NC)/CS(=O)(=O)C
• Canonical SMILES: CNC(=O)O/N=C(\C(C)(C)C)/CS(=O)(=O)C
• InChI: InChI=1S/C9H18N2O4S/c1-9(2,3)7(6-16(5,13)14)11-15-8(12)10-4/h6H2,1-5H3,(H,10,12)
• InChIKey: PZOIECHFNQBYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methanesulfonyl-3,3-dimethylbutan-2-ylidene)amino N-methylcarbamate
• IUPAC Traditional name: (1-methanesulfonyl-3,3-dimethylbutan-2-ylidene)amino N-methylcarbamate
• Synonyms: Thiofanox-sulfon; 久效威砜

Database IDs

• CAS Number: 39184-59-3
• MDL Number: MFCD01310642
• PubChem SID: 24869376; 162252930
• PubChem CID: 5361039

CALCULATED PROPERTIES

• Acid pKa: 13.813883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8052411
• LogD (pH = 7.4): 0.80524427
• Log P: 0.80524445
• Molar Refractivity: 60.1687 cm^3
• Polarizability: 24.222454 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EL8175000
• European Hazard Symbols: Highly toxic (T+)
• German water hazard class: 3
• Risk Statements: 24-28
• Safety Statements: 28-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310
• GHS Precautionary statements: P264-P280-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H18N2O4S

DETAILS

Sigma Aldrich - 45764

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH