3-(1-phenylhydrazin-1-yl)-1$l^{6}-thiolane-1,1-dione

• ChemBase ID: 87142
• Molecular Formular: C10H14N2O2S
• Molecular Mass: 226.29536
• Monoisotopic Mass: 226.0775987
• SMILES: S1(=O)(=O)CC(N(c2ccccc2)N)CC1
• Canonical SMILES: NN(C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C10H14N2O2S/c11-12(9-4-2-1-3-5-9)10-6-7-15(13,14)8-10/h1-5,10H,6-8,11H2
• InChIKey: YCJGCXOUKCMHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-phenylhydrazin-1-yl)-1$l^{6}-thiolane-1,1-dione
• IUPAC Traditional name: 3-(1-phenylhydrazin-1-yl)-1$l^{6}-thiolane-1,1-dione
• Synonyms: 3-(1-phenylhydrazino)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione

Database IDs

• MDL Number: MFCD01571386
• PubChem SID: 162074258
• PubChem CID: 2801748

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.027532598
• LogD (pH = 7.4): 0.18937956
• Log P: 0.1918882
• Molar Refractivity: 70.121 cm^3
• Polarizability: 23.711731 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true