3-amino-1λ6-thiolane-1,1-dione

• ChemBase ID: 113297
• Molecular Formular: C4H9NO2S
• Molecular Mass: 135.18476
• Monoisotopic Mass: 135.03539953
• SMILES: S1(=O)(=O)CC(CC1)N
• Canonical SMILES: NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C4H9NO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3,5H2
• InChIKey: OVKIDXBGVUQFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-amino-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)amine hydrochloride; (1,1-Dioxidotetrahydro-3-thienyl)amine; 3-aminotetrahydrothiophene 1,1-dioxide

Database IDs

• CAS Number: 6338-70-1
• MDL Number: MFCD00456584; MFCD00022545
• PubChem SID: 162098798
• PubChem CID: 22807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5888615
• LogD (pH = 7.4): -3.0244439
• Log P: -1.8453753
• Molar Refractivity: 30.4698 cm^3
• Polarizability: 13.122564 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.255

Product Information

• Purity: 95+%
• Salt Data: HCl