methyl 4-aminothiane-4-carboxylate

• ChemBase ID: 244027
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: C1(C(=O)OC)(N)CCSCC1
• Canonical SMILES: COC(=O)C1(N)CCSCC1
• InChI: InChI=1S/C7H13NO2S/c1-10-6(9)7(8)2-4-11-5-3-7/h2-5,8H2,1H3
• InChIKey: PXWFTFBRRIOPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-aminothiane-4-carboxylate
• IUPAC Traditional name: methyl 4-aminothiane-4-carboxylate
• Synonyms: methyl 4-aminothiane-4-carboxylate

Database IDs

• MDL Number: MFCD08456961
• PubChem SID: 164299937
• PubChem CID: 15524434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0346246
• LogD (pH = 7.4): -0.37426278
• Log P: 0.07922588
• Molar Refractivity: 45.2654 cm^3
• Polarizability: 18.263819 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.166

Product Information

• Purity: 95%