1-(phenylsulfanyl)azepan-2-one

• ChemBase ID: 138342
• Molecular Formular: C12H15NOS
• Molecular Mass: 221.3186
• Monoisotopic Mass: 221.08743511
• SMILES: c1ccc(cc1)SN1CCCCCC1=O
• Canonical SMILES: O=C1CCCCCN1Sc1ccccc1
• InChI: InChI=1S/C12H15NOS/c14-12-9-5-2-6-10-13(12)15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
• InChIKey: HVIHQLGJOGGHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylsulfanyl)azepan-2-one
• IUPAC Traditional name: 1-(phenylsulfanyl)azepan-2-one
• Synonyms: N-Phenylthio-ε-caprolactam; N-苯硫基-ε-己内酰胺

Database IDs

• CAS Number: 36452-23-0
• MDL Number: MFCD00074944
• PubChem SID: 162232598
• PubChem CID: 118982

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.81682
• LogD (pH = 7.4): 2.81682
• Log P: 2.81682
• Molar Refractivity: 61.89 cm^3
• Polarizability: 24.89243 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H15NOS