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

• ChemBase ID: 157082
• Molecular Formular: C9H18N2O3S
• Molecular Mass: 234.31582
• Monoisotopic Mass: 234.10381345
• SMILES: CC(C)(C)/C(=N\OC(=O)NC)/CS(=O)C
• Canonical SMILES: CNC(=O)O/N=C(\C(C)(C)C)/CS(=O)C
• InChI: InChI=1S/C9H18N2O3S/c1-9(2,3)7(6-15(5)13)11-14-8(12)10-4/h6H2,1-5H3,(H,10,12)
• InChIKey: NLMRMVVMKCKWFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methanesulfinyl-3,3-dimethylbutan-2-ylidene)amino N-methylcarbamate
• IUPAC Traditional name: (1-methanesulfinyl-3,3-dimethylbutan-2-ylidene)amino N-methylcarbamate
• Synonyms: Thiofanox-sulfoxide; 久效威亚砜

Database IDs

• CAS Number: 39184-27-5
• MDL Number: MFCD01311807
• PubChem SID: 162251219; 24869379
• PubChem CID: 5361038

CALCULATED PROPERTIES

• Acid pKa: 13.965467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6983405
• LogD (pH = 7.4): 0.6983503
• Log P: 0.69835055
• Molar Refractivity: 60.5267 cm^3
• Polarizability: 23.608028 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: EL8170000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• 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, Gloves, type P2 (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): C9H18N2O3S

DETAILS

Sigma Aldrich - 31551

Legal Information
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