3-(cyclohexyloxy)propanethioamide

• ChemBase ID: 281454
• Molecular Formular: C9H17NOS
• Molecular Mass: 187.30238
• Monoisotopic Mass: 187.10308517
• SMILES: C(=S)(CCOC1CCCCC1)N
• Canonical SMILES: NC(=S)CCOC1CCCCC1
• InChI: InChI=1S/C9H17NOS/c10-9(12)6-7-11-8-4-2-1-3-5-8/h8H,1-7H2,(H2,10,12)
• InChIKey: UMSRVXLHACTCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexyloxy)propanethioamide
• IUPAC Traditional name: 3-(cyclohexyloxy)propanethioamide
• Synonyms: 3-(cyclohexyloxy)propanethioamide

Database IDs

• MDL Number: MFCD09933066
• PubChem SID: 180666985
• PubChem CID: 24694566

CALCULATED PROPERTIES

• Acid pKa: 12.692699
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7217097
• LogD (pH = 7.4): 1.7217116
• Log P: 1.721743
• Molar Refractivity: 54.6238 cm^3
• Polarizability: 21.843046 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.662

Product Information

• Purity: 95%