[3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidene]amino N-methylcarbamate

• ChemBase ID: 130294
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: O=C(O/N=C(\C(C)(C)C)/CSC)NC
• Canonical SMILES: CSC/C(=N/OC(=O)NC)/C(C)(C)C
• InChI: InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)
• InChIKey: FZSVSABTBYGOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidene]amino N-methylcarbamate
• IUPAC Traditional name: thiofanox
• Synonyms: Thiofanox

Database IDs

• CAS Number: 39196-18-4
• PubChem SID: 162224573
• PubChem CID: 38235; 5364932
• Chemspider ID: 35048
• Wikipedia Title: Thiofanox

CALCULATED PROPERTIES

• Acid pKa: 14.476053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5618675
• LogD (pH = 7.4): 2.5618937
• Log P: 2.5618942
• Molar Refractivity: 58.924 cm^3
• Polarizability: 23.01511 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true