methyl 2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate

• ChemBase ID: 26312
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: c1(c(sc2c1CCCCCC2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)sc2c1CCCCCC2
• InChI: InChI=1S/C12H17NO2S/c1-15-12(14)10-8-6-4-2-3-5-7-9(8)16-11(10)13/h2-7,13H2,1H3
• InChIKey: KMQMOTGFHOYIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
• Synonyms: methyl 2-amino-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate; Methyl 2-amino-4,5,6,7,8,9-hexahydrocycloocta-[b]thiophene-3-carboxylate

Database IDs

• CAS Number: 350996-90-6
• MDL Number: MFCD01114974
• PubChem SID: 160989619
• PubChem CID: 2756444

CALCULATED PROPERTIES

• Polarizability: 24.73252 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.625128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2180657
• LogD (pH = 7.4): 4.2180657
• Log P: 4.2180657
• Molar Refractivity: 65.6717 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false