3-[(prop-2-en-1-yl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 113445
• Molecular Formular: C7H13NO2S
• Molecular Mass: 175.24862
• Monoisotopic Mass: 175.06669966
• SMILES: S1(=O)(=O)CC(CC1)NCC=C
• Canonical SMILES: C=CCNC1CCS(=O)(=O)C1
• InChI: InChI=1S/C7H13NO2S/c1-2-4-8-7-3-5-11(9,10)6-7/h2,7-8H,1,3-6H2
• InChIKey: OYOKNASZLZRFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(prop-2-en-1-yl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(prop-2-en-1-ylamino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-allyltetrahydrothiophen-3-amine 1,1-dioxide; N-Allyltetrahydrothiophen-3-amine 1,1-dioxide hydrochloride

Database IDs

• CAS Number: 5553-32-2
• MDL Number: MFCD00087588; MFCD06799660
• PubChem SID: 162097908
• PubChem CID: 315892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1455386
• LogD (pH = 7.4): -1.4114263
• Log P: -0.681545
• Molar Refractivity: 44.4071 cm^3
• Polarizability: 18.365984 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.026

Product Information

• Purity: 95+%
• Salt Data: HCl