(2S,4S)-2-amino-2,4-dihydro-1,3-benzoxathiin-4-ol

• ChemBase ID: 3603
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: N[C@H]1Oc2ccccc2[C@@H](O)S1
• Canonical SMILES: N[C@@H]1S[C@H](O)c2c(O1)cccc2
• InChI: InChI=1S/C8H9NO2S/c9-8-11-6-4-2-1-3-5(6)7(10)12-8/h1-4,7-8,10H,9H2/t7-,8-/m0/s1
• InChIKey: DVFUKUONLVBBEH-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-2-amino-2,4-dihydro-1,3-benzoxathiin-4-ol
• IUPAC Traditional name: (2S,4S)-2-amino-2,4-dihydro-1,3-benzoxathiin-4-ol
• Synonyms: 2-Amino-4h-1,3-Benzoxathiin-4-Ol

Database IDs

• PubChem SID: 160967041; 46509135
• PubChem CID: 46936852

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.869897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3871676
• LogD (pH = 7.4): 1.9725863
• Log P: 1.988706
• Molar Refractivity: 47.5742 cm^3
• Polarizability: 19.186825 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.07
• LOG S: -1.17
• Solubility (Water): 1.25e+01 g/l

DETAILS

DrugBank - DB03972

Drug information: experimental