4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase ID: 118809
• Molecular Formular: C13H14N2OS2
• Molecular Mass: 278.39306
• Monoisotopic Mass: 278.05475508
• SMILES: c12c(nc(n(c1=O)CC=C)S)sc1c2CCCC1
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C13H14N2OS2/c1-2-7-15-12(16)10-8-5-3-4-6-9(8)18-11(10)14-13(15)17/h2H,1,3-7H2,(H,14,17)
• InChIKey: ZDHGJHRONIXYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 4-(prop-2-en-1-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• Synonyms: 3-allyl-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one; 3-Allyl-2-mercapto-3,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-b]pyrimidin-4-one; 3-Allyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

Database IDs

• CAS Number: 42062-91-9
• MDL Number: MFCD01465989; MFCD00484392
• PubChem SID: 162102818
• PubChem CID: 812443

CALCULATED PROPERTIES

• Acid pKa: 6.4351454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.203059
• LogD (pH = 7.4): 3.4584062
• Log P: 4.2464094
• Molar Refractivity: 78.4036 cm^3
• Polarizability: 28.521742 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-230°C
• Partition Coefficient: 2.857
• Hydrophobicity(logP): 3.487

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 96%