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Name |
2,4,6-Cycloheptatriene-1-thione,2-(methylthio)- |
EINECS | N/A |
CAS No. | 128742-65-4 | Density | 1.19g/cm3 |
PSA | 57.39000 | LogP | 3.13800 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H8S2 | Boiling Point | 277.1 °C at 760 mmHg |
Molecular Weight | 168.284 | Flash Point | 121.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
2-(METHYLTHIO)-2,4,6-CYCLOHEPTATRIENE-1-THIONE |
Article Data | 3 |
The 2,4,6-Cycloheptatriene-1-thione,2-(methylthio)-, with CAS registry number 128742-65-4, has the systematic name of 2-(methylsulfanyl)cyclohepta-2,4,6-triene-1-thione. Its molecular weight is 168.28. And the chemical formula of this chemical is C8H8S2.
Physical properties of 2,4,6-Cycloheptatriene-1-thione,2-(methylthio)-: (1)ACD/LogP: 1.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.67; (6)ACD/BCF (pH 7.4): 11.67; (7)ACD/KOC (pH 5.5): 202.1; (8)ACD/KOC (pH 7.4): 202.1; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.39 Å2; (13)Index of Refraction: 1.651; (14)Molar Refractivity: 51.67 cm3; (15)Molar Volume: 141.4 cm3; (16)Polarizability: 20.48×10-24cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 121.4 °C; (20)Enthalpy of Vaporization: 49.49 kJ/mol; (21)Boiling Point: 277.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00777 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1/C=C\C=C/C=C1/SC
(2)InChI: InChI=1/C8H8S2/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3
(3)InChIKey: GTDWDLRADNMJHQ-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C8H8S2/c1-10-8-6-4-2-3-5-7(8)9/h2-6H,1H3
(5)Std. InChIKey: GTDWDLRADNMJHQ-UHFFFAOYSA-N