3-hydrazinyl-1λ6-thiolane-1,1-dione

• ChemBase ID: 113259
• Molecular Formular: C4H10N2O2S
• Molecular Mass: 150.1994
• Monoisotopic Mass: 150.04629857
• SMILES: S1(=O)(=O)CC(CC1)NN
• Canonical SMILES: NNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C4H10N2O2S/c5-6-4-1-2-9(7,8)3-4/h4,6H,1-3,5H2
• InChIKey: DBBOTJJFLMUEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydrazinyl-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-hydrazinyl-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-Dioxidotetrahydrothien-3-yl)hydrazine hydrochloride; (1,1-Dioxidotetrahydro-3-thienyl)hydrazine

Database IDs

• CAS Number: 3448-12-2
• MDL Number: MFCD00270815; MFCD00050640
• PubChem SID: 162098415
• PubChem CID: 103013

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.113107
• LogD (pH = 7.4): -2.031179
• Log P: -2.0300307
• Molar Refractivity: 45.4467 cm^3
• Polarizability: 14.463603 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.61

Product Information

• Purity: 95+%
• Salt Data: HCl