(1S,2Z,5R)-2-(1-{[(3S,4R)-4-hydroxythiolan-3-yl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one

• ChemBase ID: 192871
• Molecular Formular: C14H21NO2S
• Molecular Mass: 267.38704
• Monoisotopic Mass: 267.12929992
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\N[C@H]1[C@H](CSC1)O)/C)(C)C
• Canonical SMILES: O[C@H]1CSC[C@H]1N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C14H21NO2S/c1-7(15-9-5-18-6-11(9)17)12-10(16)4-8-13(12)14(8,2)3/h8-9,11,13,15,17H,4-6H2,1-3H3/b12-7+/t8-,9-,11+,13-/m1/s1
• InChIKey: PQVBWGZQKVVXDJ-WZGHQULWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2Z,5R)-2-(1-{[(3S,4R)-4-hydroxythiolan-3-yl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one
• IUPAC Traditional name: (1S,2Z,5R)-2-(1-{[(3S,4R)-4-hydroxythiolan-3-yl]amino}ethylidene)-6,6-dimethylbicyclo[3.1.0]hexan-3-one

Database IDs

• PubChem SID: 164248781
• PubChem CID: 16397935

CALCULATED PROPERTIES

• Acid pKa: 14.229614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.78782
• LogD (pH = 7.4): 0.8152985
• Log P: 0.81566036
• Molar Refractivity: 74.9637 cm^3
• Polarizability: 28.98187 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds