11-(prop-2-en-1-yl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

• ChemBase ID: 113757
• Molecular Formular: C12H12N2OS2
• Molecular Mass: 264.36648
• Monoisotopic Mass: 264.03910501
• SMILES: c12c(nc(n(c1=O)CC=C)S)sc1c2CCC1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c1CCCc1s2
• InChI: InChI=1S/C12H12N2OS2/c1-2-6-14-11(15)9-7-4-3-5-8(7)17-10(9)13-12(14)16/h2H,1,3-6H2,(H,13,16)
• InChIKey: SRKGQOMPUYHFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(prop-2-en-1-yl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• IUPAC Traditional name: 11-(prop-2-en-1-yl)-10-sulfanyl-7-thia-9,11-diazatricyclo[6.4.0.0^2,^6]dodeca-1(8),2(6),9-trien-12-one
• Synonyms: 5-Allyl-6-mercapto-1,2,3,5-tetrahydro-8-thia-5,7-diaza-cyclopenta[a]inden-4-one; 3-Allyl-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 113520-01-7
• MDL Number: MFCD00484384
• PubChem SID: 162100131
• PubChem CID: 823238

CALCULATED PROPERTIES

• Acid pKa: 6.3943825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7545278
• LogD (pH = 7.4): 2.9936614
• Log P: 3.8018408
• Molar Refractivity: 73.8026 cm^3
• Polarizability: 26.687258 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.415
• Hydrophobicity(logP): 2.928

Product Information

• Purity: 95%; 95+%