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Name |
9H-Purine,6-(2-propen-1-ylthio)- |
EINECS | N/A |
CAS No. | 5443-88-9 | Density | 1.36 g/cm3 |
PSA | 79.76000 | LogP | 1.63100 |
Solubility | N/A | Melting Point |
171-173 °C |
Formula | C8H8N4S | Boiling Point | 444.9 °C at 760 mmHg |
Molecular Weight | 192.244 | Flash Point | 222.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
1H-Purine,6-(2-propenylthio)- (9CI);Purine, 6-(allylthio)- (6CI,7CI,8CI);NSC 19862;6-(Prop-2-en-1-ylsulfanyl)-7H-purine;6-(Allylsulfanyl)-9H-purine;6-(Allylthio)purine; |
Article Data | 3 |
The 9H-Purine,6-(2-propen-1-ylthio)-, with the CAS registry number 5443-88-9, is also known as 6-(Allylsulfanyl)-9H-purine. This chemical's molecular formula is C8H8N4S and molecular weight is 192.24. What's more, its systematic name is 6-(Prop-2-en-1-ylsulfanyl)-7H-purine.
Physical properties of 9H-Purine,6-(2-propen-1-ylthio)- are: (1)ACD/LogP: 0.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.92; (4)ACD/LogD (pH 7.4): 0.87; (5)ACD/BCF (pH 5.5): 2.95; (6)ACD/BCF (pH 7.4): 2.63; (7)ACD/KOC (pH 5.5): 75.43; (8)ACD/KOC (pH 7.4): 67.24; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 68.9 Å2; (13)Index of Refraction: 1.68; (14)Molar Refractivity: 53.3 cm3; (15)Molar Volume: 141 cm3; (16)Polarizability: 21.13×10-24cm3; (17)Surface Tension: 77.3 dyne/cm; (18)Density: 1.36 g/cm3; (19)Flash Point: 222.8 °C; (20)Enthalpy of Vaporization: 67.57 kJ/mol; (21)Boiling Point: 444.9 °C at 760 mmHg; (22)Vapour Pressure: 1.08E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C=CCSC1=NC=NC2=C1NC=N2
(2)InChI: InChI=1S/C8H8N4S/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h2,4-5H,1,3H2,(H,9,10,11,12)
(3)InChIKey: GXEFKTJFALYILZ-UHFFFAOYSA-N