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

• ChemBase ID: 30109
• Molecular Formular: C8H18ClNO3S
• Molecular Mass: 243.75142
• Monoisotopic Mass: 243.06959212
• SMILES: S1(=O)(=O)CC(CC1)NCCCOC.Cl
• Canonical SMILES: COCCCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C8H17NO3S.ClH/c1-12-5-2-4-9-8-3-6-13(10,11)7-8;/h8-9H,2-7H2,1H3;1H
• InChIKey: NYMUXTBWEPNXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02340569
• PubChem SID: 160993416
• PubChem CID: 16247971

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.349807
• LogD (pH = 7.4): -2.7724533
• Log P: -1.3998107
• Molar Refractivity: 51.1533 cm^3
• Polarizability: 21.170586 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.17

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl