3-(3-amino-4,5,6,7-tetrahydro-2H-indazol-2-yl)-1λ6-thiolane-1,1-dione

• ChemBase ID: 115911
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: n1(c(c2c(n1)CCCC2)N)C1CS(=O)(=O)CC1
• Canonical SMILES: Nc1c2CCCCc2nn1C1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H17N3O2S/c12-11-9-3-1-2-4-10(9)13-14(11)8-5-6-17(15,16)7-8/h8H,1-7,12H2
• InChIKey: KBFLNPWQFJBKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-amino-4,5,6,7-tetrahydro-2H-indazol-2-yl)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(3-amino-4,5,6,7-tetrahydroindazol-2-yl)-1λ^6-thiolane-1,1-dione
• Synonyms: 2-(1,1-dioxidotetrahydro-3-thienyl)-4,5,6,7-tetrahydro-2H-indazol-3-amine hydrocloride

Database IDs

• PubChem SID: 162106984
• PubChem CID: 52992038

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24898958
• LogD (pH = 7.4): -0.23248976
• Log P: -0.23227529
• Molar Refractivity: 76.5245 cm^3
• Polarizability: 25.615131 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0040

Product Information

• Purity: 95%
• Salt Data: HCl