5-phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid

• ChemBase ID: 182617
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: C1(=NCCSC(C1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1SCCN=C(C1)c1ccccc1
• InChI: InChI=1S/C12H13NO2S/c14-12(15)11-8-10(13-6-7-16-11)9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,14,15)
• InChIKey: NRJWOOJGESLWEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid
• IUPAC Traditional name: 5-phenyl-2,3,6,7-tetrahydro-1,4-thiazepine-7-carboxylic acid

Database IDs

• PubChem SID: 164238527
• PubChem CID: 3497902

CALCULATED PROPERTIES

• Log P: -0.28482413
• Molar Refractivity: 64.6583 cm^3
• Polarizability: 24.944344 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.9942126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29281515
• LogD (pH = 7.4): -1.1410204

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Rare Derivatives of Natural Compounds