2-chloro-N-(prop-2-en-1-yl)-N-(thiophen-2-ylmethyl)acetamide

• ChemBase ID: 247884
• Molecular Formular: C10H12ClNOS
• Molecular Mass: 229.72638
• Monoisotopic Mass: 229.03281269
• SMILES: C(=O)(N(Cc1sccc1)CC=C)CCl
• Canonical SMILES: C=CCN(C(=O)CCl)Cc1cccs1
• InChI: InChI=1S/C10H12ClNOS/c1-2-5-12(10(13)7-11)8-9-4-3-6-14-9/h2-4,6H,1,5,7-8H2
• InChIKey: MKEFYHUSWRZKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(prop-2-en-1-yl)-N-(thiophen-2-ylmethyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(prop-2-en-1-yl)-N-(thiophen-2-ylmethyl)acetamide
• Synonyms: N-allyl-2-chloro-N-(thien-2-ylmethyl)acetamide

Database IDs

• MDL Number: MFCD06655488
• PubChem SID: 164303794
• PubChem CID: 4962057

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3230119
• LogD (pH = 7.4): 2.3230119
• Log P: 2.3230119
• Molar Refractivity: 59.6777 cm^3
• Polarizability: 22.848038 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.999

Product Information

• Purity: 95%