[(5-chlorothiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase ID: 243080
• Molecular Formular: C8H10ClNS
• Molecular Mass: 187.6897
• Monoisotopic Mass: 187.02224801
• SMILES: s1c(ccc1CNCC=C)Cl
• Canonical SMILES: Clc1ccc(s1)CNCC=C
• InChI: InChI=1S/C8H10ClNS/c1-2-5-10-6-7-3-4-8(9)11-7/h2-4,10H,1,5-6H2
• InChIKey: GCSHWICQDNLLHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chlorothiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC Traditional name: [(5-chlorothiophen-2-yl)methyl](prop-2-en-1-yl)amine
• Synonyms: N-[(5-chlorothien-2-yl)methyl]prop-2-en-1-amine

Database IDs

• MDL Number: MFCD06373937
• PubChem SID: 164298990
• PubChem CID: 2564729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.28898254
• LogD (pH = 7.4): 2.0081327
• Log P: 2.9457664
• Molar Refractivity: 49.3233 cm^3
• Polarizability: 19.55154 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 2.685

Product Information

• Purity: 95%