2-propoxybenzene-1-carbothioamide

• ChemBase ID: 262710
• Molecular Formular: C10H13NOS
• Molecular Mass: 195.28132
• Monoisotopic Mass: 195.07178504
• SMILES: c1(C(=S)N)c(OCCC)cccc1
• Canonical SMILES: CCCOc1ccccc1C(=S)N
• InChI: InChI=1S/C10H13NOS/c1-2-7-12-9-6-4-3-5-8(9)10(11)13/h3-6H,2,7H2,1H3,(H2,11,13)
• InChIKey: DITYOJCXEQCHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxybenzene-1-carbothioamide
• IUPAC Traditional name: 2-propoxybenzenecarbothioamide
• Synonyms: 2-propoxybenzene-1-carbothioamide

Database IDs

• MDL Number: MFCD09929707
• PubChem SID: 164318620
• PubChem CID: 21257479

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.692359
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.435415
• LogD (pH = 7.4): 2.4354346
• Log P: 2.4354148
• Molar Refractivity: 58.8631 cm^3
• Polarizability: 22.750525 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 2.609

Product Information

• Purity: 95%