1,4-thiazepine

• ChemBase ID: 125141
• Molecular Formular: C5H5NS
• Molecular Mass: 111.1649
• Monoisotopic Mass: 111.01427017
• SMILES: C1=CC=NC=CS1
• Canonical SMILES: C1=CN=CC=CS1
• InChI: InChI=1S/C5H5NS/c1-2-6-3-5-7-4-1/h1-5H
• InChIKey: QPPOMEOQNLTFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-thiazepine
• IUPAC Traditional name: 1,4-thiazepine
• Synonyms: 1,4-Thiazepine

Database IDs

• CAS Number: 292-14-8
• PubChem SID: 162219491
• PubChem CID: 12444278
• Chemspider ID: 11259752
• Wikipedia Title: 1,4-Thiazepine

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.3577514
• LogD (pH = 7.4): 0.13971707
• Log P: 0.35857576
• Molar Refractivity: 33.8185 cm^3
• Polarizability: 12.537837 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true