2-chloro-N-(1-methoxypropan-2-yl)-N-[4-(2H3)methyl-2-methylthiophen-3-yl]acetamide

• ChemBase ID: 135968
• Molecular Formular: C12H18ClNO2S
• Molecular Mass: 275.79482
• Monoisotopic Mass: 275.0746775
• SMILES: Cc1csc(c1N(C(C)COC)C(=O)CCl)C
• Canonical SMILES: COCC(N(c1c(C)csc1C)C(=O)CCl)C
• InChI: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
• InChIKey: JLYFCTQDENRSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-methoxypropan-2-yl)-N-[4-(^2H₃)methyl-2-methylthiophen-3-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-(1-methoxypropan-2-yl)-N-[4-(^2H₃)methyl-2-methylthiophen-3-yl]acetamide
• Synonyms: Dimethenamid-d3(4-methyl-d3); Dimethenamid-d3; 二甲吩草胺-d3(4-甲基-d3); 二甲吩草胺-d3

Database IDs

• MDL Number: MFCD09842641
• PubChem SID: 162230239
• PubChem CID: 71309517

CALCULATED PROPERTIES

• Acid pKa: 16.727694
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9216897
• LogD (pH = 7.4): 2.9216897
• Log P: 2.9216897
• Molar Refractivity: 71.4557 cm^3
• Polarizability: 27.40081 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 278.77 by atom % calculation
• Empirical Formula (Hill Notation): C12D3H15ClNO2S

DETAILS

Sigma Aldrich - 614092

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.