2-chloroethyl N-(3-cyano-4-methylthiophen-2-yl)carbamate

• ChemBase ID: 82201
• Molecular Formular: C9H9ClN2O2S
• Molecular Mass: 244.69796
• Monoisotopic Mass: 244.00732622
• SMILES: N(c1c(c(cs1)C)C#N)C(=O)OCCCl
• Canonical SMILES: Cc1csc(c1C#N)NC(=O)OCCCl
• InChI: InChI=1S/C9H9ClN2O2S/c1-6-5-15-8(7(6)4-11)12-9(13)14-3-2-10/h5H,2-3H2,1H3,(H,12,13)
• InChIKey: OJSORDWIVAWRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroethyl N-(3-cyano-4-methylthiophen-2-yl)carbamate
• IUPAC Traditional name: 2-chloroethyl N-(3-cyano-4-methylthiophen-2-yl)carbamate
• Synonyms: 2-chloroethyl N-(3-cyano-4-methyl-2-thienyl)carbamate

Database IDs

• MDL Number: MFCD01566409
• PubChem SID: 162069320
• PubChem CID: 2778224

CALCULATED PROPERTIES

• Acid pKa: 11.198688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8106918
• LogD (pH = 7.4): 2.810627
• Log P: 2.8106925
• Molar Refractivity: 58.9164 cm^3
• Polarizability: 21.981533 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true