2-(1,1-dioxo-1λ6-thiolan-3-yl)acetonitrile

• ChemBase ID: 309752
• Molecular Formular: C6H9NO2S
• Molecular Mass: 159.20616
• Monoisotopic Mass: 159.03539953
• SMILES: S1(=O)(=O)CC(CC1)CC#N
• Canonical SMILES: N#CCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C6H9NO2S/c7-3-1-6-2-4-10(8,9)5-6/h6H,1-2,4-5H2
• InChIKey: XDMQEOQJTQCQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetonitrile
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thiolan-3-yl)acetonitrile
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)acetonitrile

Database IDs

• MDL Number: MFCD11181329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0435473
• LogD (pH = 7.4): -1.0435473
• Log P: -1.0435473
• Molar Refractivity: 37.6253 cm^3
• Polarizability: 15.141915 Å^3
• Polar Surface Area: 57.93 Å^2