1,3-thiazepine

• ChemBase ID: 125131
• Molecular Formular: C5H5NS
• Molecular Mass: 111.1649
• Monoisotopic Mass: 111.01427017
• SMILES: C1=CC=CN=CS1
• Canonical SMILES: S1C=CC=CN=C1
• InChI: InChI=1S/C5H5NS/c1-2-4-7-5-6-3-1/h1-5H
• InChIKey: SIMIXFVGSWZJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazepine
• IUPAC Traditional name: 1,3-thiazepine
• Synonyms: 1,3-Thiazepine

Database IDs

• CAS Number: 291-91-8
• PubChem SID: 162219481
• PubChem CID: 12444277
• Chemspider ID: 10629932
• Wikipedia Title: 1,3-Thiazepine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.11250309
• LogD (pH = 7.4): 0.87882113
• Log P: 0.9065334
• Molar Refractivity: 34.14 cm^3
• Polarizability: 12.544404 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true