methyl 2-amino-2-(thian-4-yl)acetate

• ChemBase ID: 812183
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: C(C(=O)OC)(C1CCSCC1)N
• Canonical SMILES: COC(=O)C(C1CCSCC1)N
• InChI: InChI=1S/C8H15NO2S/c1-11-8(10)7(9)6-2-4-12-5-3-6/h6-7H,2-5,9H2,1H3
• InChIKey: CAQGEFRXSFRKJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(thian-4-yl)acetate
• IUPAC Traditional name: methyl 2-amino-2-(thian-4-yl)acetate
• Synonyms: AMINO(TETRAHYDRO-THIOPYRAN-4-YL)ACETIC ACID METHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4061058
• LogD (pH = 7.4): 0.19189341
• Log P: 0.52363575
• Molar Refractivity: 49.7889 cm^3
• Polarizability: 20.099188 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%