3-chloro-8-thia-4,6-diazatricyclo[7.5.0.0?,?]tetradeca-1(9),2,4,6-tetraene

• ChemBase ID: 101763
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: c12c(c3c(s1)CCCCC3)c(ncn2)Cl
• Canonical SMILES: Clc1ncnc2c1c1CCCCCc1s2
• InChI: InChI=1S/C11H11ClN2S/c12-10-9-7-4-2-1-3-5-8(7)15-11(9)14-6-13-10/h6H,1-5H2
• InChIKey: AUYMUMFPLSANID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-8-thia-4,6-diazatricyclo[7.5.0.0?,?]tetradeca-1(9),2,4,6-tetraene
• IUPAC Traditional name: 3-chloro-8-thia-4,6-diazatricyclo[7.5.0.0?,?]tetradeca-1(9),2,4,6-tetraene
• Synonyms: 4-chloro-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 40106-58-9
• MDL Number: MFCD05865130
• PubChem SID: 162088237
• PubChem CID: 2794752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1467056
• LogD (pH = 7.4): 4.1467066
• Log P: 4.1467066
• Molar Refractivity: 63.9024 cm^3
• Polarizability: 24.328386 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%