1,3,4-Thiadiazole-2(3H)-thione,5-(hexylthio)- supplier

Name
2-N-HEXYLTHIO-1,3,4-THIADIAZOLE-5-THIOL
EINECS
CAS No. 4858-28-0
Article Data3
CAS DataBase
Density 1.3 g/cm³
Solubility
Melting Point 56-58 °C
Formula C₈H₁₄N₂S₃
Boiling Point 319.8 °C at 760 mmHg
Molecular Weight 234.411
Flash Point 147.2 °C
Transport Information
Appearance solid
Safety 23-36/37/39
Risk Codes 20/21/22
Molecular Structure
Hazard Symbols Xi
Synonyms 1,3,4-Thiadiazole-2-thiol,5-(hexylthio)- (6CI,7CI,8CI);NSC 12590;2-N-Hexylthio-1,3,4-thiadiazole-5-thiol;5-(Hexylsulfanyl)-1,3,4-thiadiazole-2(3H)-thione;5-(Hexylthio)-1,3,4-thiadiazole-2-thiol;2-(Hexylthio)-1,3,4-thiadiazole-5-thiol;
PSA 118.12000
LogP 3.49920

1,3,4-Thiadiazole-2(3H)-thione,5-(hexylthio)- Specification

The 1,3,4-Thiadiazole-2(3H)-thione,5-(hexylthio)-, with the CAS registry number 4858-28-0, is also known as 2-N-Hexylthio-1,3,4-thiadiazole-5-thiol. This chemical's molecular formula is C₈H₁₄N₂S₃ and molecular weight is 234.41. What's more, its systematic name is 5-(Hexylsulfanyl)-1,3,4-thiadiazole-2(3H)-thione. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place at room temperature. What's more, it should be protected from sunlight.

Physical properties of 1,3,4-Thiadiazole-2(3H)-thione,5-(hexylthio)- are: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.12; (4)ACD/LogD (pH 7.4): 1.77; (5)ACD/BCF (pH 5.5): 117.11; (6)ACD/BCF (pH 7.4): 5.16; (7)ACD/KOC (pH 5.5): 860.63; (8)ACD/KOC (pH 7.4): 37.94; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 98.29 Å²; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 65.73 cm³; (15)Molar Volume: 179 cm³; (16)Polarizability: 26.05×10^-24cm³; (17)Surface Tension: 46.7 dyne/cm; (18)Density: 1.3 g/cm³; (19)Flash Point: 147.2 °C; (20)Enthalpy of Vaporization: 56.14 kJ/mol; (21)Boiling Point: 319.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000331 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When using it, you can't breathe gas/fumes/vapour/spray and you also need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCSC1=NNC(=S)S1
(2)InChI: InChI=1S/C8H14N2S3/c1-2-3-4-5-6-12-8-10-9-7(11)13-8/h2-6H2,1H3,(H,9,11)
(3)InChIKey: PXZAXJQJAWDCKS-UHFFFAOYSA-N

Product Name

2-N-HEXYLTHIO-1,3,4-THIADIAZOLE-5-THIOL

1,3,4-Thiadiazole-2(3H)-thione,5-(hexylthio)- Specification

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