3-(1,1-dioxo-1λ6,4-thiomorpholin-4-yl)-3-oxopropanenitrile

• ChemBase ID: 273863
• Molecular Formular: C7H10N2O3S
• Molecular Mass: 202.2309
• Monoisotopic Mass: 202.04121319
• SMILES: S1(=O)(=O)CCN(C(=O)CC#N)CC1
• Canonical SMILES: N#CCC(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C7H10N2O3S/c8-2-1-7(10)9-3-5-13(11,12)6-4-9/h1,3-6H2
• InChIKey: VGQJPBWISXNCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-3-oxopropanenitrile
• Synonyms: 3-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD12142668
• PubChem SID: 164329773
• PubChem CID: 43581803

CALCULATED PROPERTIES

• Acid pKa: 8.433592
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9729073
• LogD (pH = 7.4): -2.0108075
• Log P: -1.9724021
• Molar Refractivity: 45.1845 cm^3
• Polarizability: 18.280758 Å^3
• Polar Surface Area: 78.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): -1.838

Product Information

• Purity: 95%