1,4-thiazepane

• ChemBase ID: 263701
• Molecular Formular: C5H11NS
• Molecular Mass: 117.21254
• Monoisotopic Mass: 117.06122036
• SMILES: N1CCCSCC1
• Canonical SMILES: C1CNCCSC1
• InChI: InChI=1S/C5H11NS/c1-2-6-3-5-7-4-1/h6H,1-5H2
• InChIKey: OQFUNFPIPRUQAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-thiazepane
• IUPAC Traditional name: 1,4-thiazepane
• Synonyms: 1,4-thiazepane

Database IDs

• MDL Number: MFCD15209531
• PubChem SID: 164319611
• PubChem CID: 16640716

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.8338234
• LogD (pH = 7.4): -2.1166131
• Log P: 0.3841475
• Molar Refractivity: 34.7649 cm^3
• Polarizability: 13.803723 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.545

Product Information

• Purity: 95%