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Name |
4-Pyrimidinethiol |
EINECS | N/A |
CAS No. | 133039-82-4 | Density | 1.3 g/cm3 |
PSA | 64.58000 | LogP | 0.76530 |
Solubility | N/A | Melting Point |
N/A |
Formula | C4H4N2S | Boiling Point | 191.3 °C at 760 mmHg |
Molecular Weight | 112.15296 | Flash Point | 69.5 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Pyrimidine-4-thiol; |
Article Data | 6 |
The 4-Pyrimidinethiol, with the CAS registry number 133039-82-4, is also known as Pyrimidine-4-thiol. It belongs to the product category of Pyrimidine. This chemical's molecular formula is C4H4N2S and molecular weight is 112.15296. What's more, its systematic name is Pyrimidine-4(3H)-thione.
Physical properties about 4-Pyrimidinethiol are: (1)ACD/LogP: -0.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.07; (4)ACD/LogD (pH 7.4): -0.66; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 21.33; (8)ACD/KOC (pH 7.4): 5.49; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 47.69 Å2; (13)Index of Refraction: 1.662; (14)Molar Refractivity: 31.85 cm3; (15)Molar Volume: 86 cm3; (16)Polarizability: 12.63×10-24 cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 69.5 °C; (20)Enthalpy of Vaporization: 42.75 kJ/mol; (21)Boiling Point: 191.3 °C at 760 mmHg; (22)Vapour Pressure: 0.519 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: S=C1/C=C\N=C/N1
(2) InChI: InChI=1/C4H4N2S/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
(3) InChIKey: MGAXHFMCFLLMNG-UHFFFAOYAS