4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 430863
• Molecular Formular: C14H17NO4S
• Molecular Mass: 295.35408
• Monoisotopic Mass: 295.08782903
• SMILES: S1(=O)(=O)CCN(C(=O)C2Cc3c(OC2)cccc3)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C14H17NO4S/c16-14(15-5-7-20(17,18)8-6-15)12-9-11-3-1-2-4-13(11)19-10-12/h1-4,12H,5-10H2
• InChIKey: BNMHHKMMIOZBLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-(3,4-dihydro-2H-chromen-3-ylcarbonyl)thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.020550022
• LogD (pH = 7.4): -0.020549983
• Log P: -0.020549983
• Molar Refractivity: 73.7351 cm^3
• Polarizability: 29.709097 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.33
• LOG S: -1.64
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 1