3-(1,1-dioxo-1λ6,2-thiazetidin-2-yl)propanenitrile

• ChemBase ID: 258541
• Molecular Formular: C5H8N2O2S
• Molecular Mass: 160.19422
• Monoisotopic Mass: 160.03064851
• SMILES: S1(=O)(=O)N(CC1)CCC#N
• Canonical SMILES: N#CCCN1CCS1(=O)=O
• InChI: InChI=1S/C5H8N2O2S/c6-2-1-3-7-4-5-10(7,8)9/h1,3-5H2
• InChIKey: RPKXQTIMJZDZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6,2-thiazetidin-2-yl)propanenitrile
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6,2-thiazetidin-2-yl)propanenitrile
• Synonyms: 3-(1,1-dioxo-1$l^{6},2-thiazetidin-2-yl)propanenitrile

Database IDs

• MDL Number: MFCD11839869
• PubChem SID: 164314451
• PubChem CID: 12959050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3342882
• LogD (pH = 7.4): -1.3342882
• Log P: -1.3342882
• Molar Refractivity: 35.7784 cm^3
• Polarizability: 14.4901495 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): -1.202

Product Information

• Purity: 95%