1,4-thiazepan-5-one

• ChemBase ID: 65382
• Molecular Formular: C5H9NOS
• Molecular Mass: 131.19606
• Monoisotopic Mass: 131.04048491
• SMILES: C1C(=O)NCCSC1
• Canonical SMILES: O=C1NCCSCC1
• InChI: InChI=1S/C5H9NOS/c7-5-1-3-8-4-2-6-5/h1-4H2,(H,6,7)
• InChIKey: YBUWZZKYXPWDGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-thiazepan-5-one
• IUPAC Traditional name: 1,4-thiazepan-5-one
• Synonyms: Tetrahydro-1,4-thiazepan-5-one; 1,4-thiazepan-5-one

Database IDs

• CAS Number: 2896-98-2
• MDL Number: MFCD11111966
• PubChem SID: 162031121
• PubChem CID: 286337

CALCULATED PROPERTIES

• Acid pKa: 14.652065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.17967935
• LogD (pH = 7.4): -0.17967935
• Log P: -0.17967933
• Molar Refractivity: 34.678 cm^3
• Polarizability: 13.49649 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%