2,4,6-Cycloheptatriene-1-thione,2-(methylthio)- supplier

Name
2-(METHYLTHIO)-2,4,6-CYCLOHEPTATRIENE-1-THIONE
EINECS
CAS No. 128742-65-4
Article Data3
CAS DataBase
Density 1.19g/cm³
Solubility
Melting Point
Formula C₈H₈S₂
Boiling Point 277.1 °C at 760 mmHg
Molecular Weight 168.284
Flash Point 121.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-(METHYLTHIO)-2,4,6-CYCLOHEPTATRIENE-1-THIONE
PSA 57.39000
LogP 3.13800

2,4,6-Cycloheptatriene-1-thione,2-(methylthio)- Specification

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

Product Name

2-(METHYLTHIO)-2,4,6-CYCLOHEPTATRIENE-1-THIONE

2,4,6-Cycloheptatriene-1-thione,2-(methylthio)- Specification

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