3-(butylamino)-1λ6-thiolane-1,1-dione hydrochloride

• ChemBase ID: 233033
• Molecular Formular: C8H18ClNO2S
• Molecular Mass: 227.75202
• Monoisotopic Mass: 227.0746775
• SMILES: S1(=O)(=O)CC(CC1)NCCCC.Cl
• Canonical SMILES: CCCCNC1CCS(=O)(=O)C1.Cl
• InChI: InChI=1S/C8H17NO2S.ClH/c1-2-3-5-9-8-4-6-12(10,11)7-8;/h8-9H,2-7H2,1H3;1H
• InChIKey: DJGOZKYERQICPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• IUPAC Traditional name: 3-(butylamino)-1λ^6-thiolane-1,1-dione hydrochloride
• Synonyms: N-butyl-N-(1,1-dioxidotetrahydrothien-3-yl)amine hydrochloride

Database IDs

• CAS Number: 5553-21-9
• MDL Number: MFCD00456576
• PubChem SID: 164288943
• PubChem CID: 12643601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.116017
• LogD (pH = 7.4): -1.6282159
• Log P: -0.08889584
• Molar Refractivity: 49.118 cm^3
• Polarizability: 20.447124 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): -0.024

Product Information

• Purity: 95%
• Salt Data: HCl