ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H-cyclonona[b]thiophene-3-carboxylate

• ChemBase ID: 26661
• Molecular Formular: C14H21NO2S
• Molecular Mass: 267.38704
• Monoisotopic Mass: 267.12929992
• SMILES: c1(c(sc2c1CCCCCCC2)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(N)sc2c1CCCCCCC2
• InChI: InChI=1S/C14H21NO2S/c1-2-17-14(16)12-10-8-6-4-3-5-7-9-11(10)18-13(12)15/h2-9,15H2,1H3
• InChIKey: RXTAXYUBDXFEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H-cyclonona[b]thiophene-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-4H,5H,6H,7H,8H,9H,10H-cyclonona[b]thiophene-3-carboxylate
• Synonyms: Ethyl 2-amino-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD03075348
• PubChem SID: 160989968
• PubChem CID: 843019

CALCULATED PROPERTIES

• Acid pKa: 18.617496
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0194426
• LogD (pH = 7.4): 5.0194426
• Log P: 5.0194426
• Molar Refractivity: 75.0213 cm^3
• Polarizability: 28.40279 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false