(3S)-3-[2-(methylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 119813
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCSC
• Canonical SMILES: CSCC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C12H14N2O2S/c1-17-7-6-10-12(16)13-9-5-3-2-4-8(9)11(15)14-10/h2-5,10H,6-7H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1
• InChIKey: CAUGDXQJTRCWPS-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[2-(methylsulfanyl)ethyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-[2-(methylsulfanyl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
• Synonyms: (S)-3-(2-(methylthio)ethyl)-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione

Database IDs

• PubChem SID: 162108179
• PubChem CID: 17571569

CALCULATED PROPERTIES

• Acid pKa: 12.031729
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.856794
• LogD (pH = 7.4): 1.8567846
• Log P: 1.8567942
• Molar Refractivity: 69.9196 cm^3
• Polarizability: 25.911488 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds