3-[(pyridin-3-ylmethyl)amino]-1$l^{6}-thiolane-1,1-dione hydrochloride

• ChemBase ID: 30107
• Molecular Formular: C10H15ClN2O2S
• Molecular Mass: 262.7563
• Monoisotopic Mass: 262.05427641
• SMILES: S1(=O)(=O)CC(NCc2cnccc2)CC1.Cl
• Canonical SMILES: O=S1(=O)CCC(C1)NCc1cccnc1.Cl
• InChI: InChI=1S/C10H14N2O2S.ClH/c13-15(14)5-3-10(8-15)12-7-9-2-1-4-11-6-9;/h1-2,4,6,10,12H,3,5,7-8H2;1H
• InChIKey: UFKHANZPJXUAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(pyridin-3-ylmethyl)amino]-1$l^{6}-thiolane-1,1-dione hydrochloride; 3-[(pyridin-3-ylmethyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-[(pyridin-3-ylmethyl)amino]-1$l^{6}-thiolane-1,1-dione hydrochloride; 3-[(pyridin-3-ylmethyl)amino]-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: (1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-pyridin-3-ylmethyl-amine hydrochloride; N-(1,1-dioxidotetrahydrothien-3-yl)-N-(pyridin-3-ylmethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD02073925
• PubChem SID: 160993414
• PubChem CID: 16824405

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1348224
• LogD (pH = 7.4): -1.4289293
• Log P: -0.9059942
• Molar Refractivity: 57.7001 cm^3
• Polarizability: 23.616655 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): -1.19

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl