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CAS No.: 5943-34-0
Name: DIISOPROPYL TRISULFIDE
Article Data: 16
Molecular Structure:
Molecular Structure of 5943-34-0 (DIISOPROPYL TRISULFIDE)
Formula: C6H14S3
Molecular Weight: 182.375
Synonyms: Isopropyltrisulfide (6CI,7CI,8CI);2,6-Dimethyl-3,4,5-trithiaheptane;Diisopropyltrisulfide;
EINECS: 227-703-7
Density: 1.071 g/cm3
Boiling Point: 243.6 °C at 760 mmHg
Flash Point: 96 °C
PSA: 75.90000
LogP: 3.83280
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    Diisopropyl trisulfide

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Specification

The Diisopropyl trisulphide, with the CAS registry number 5943-34-0, is also known as 2,6-Dimethyl-3,4,5-trithiaheptane. It belongs to the product category of Sulfide Flavor. Its EINECS registry number is 227-703-7. This chemical's molecular formula is C6H14S3 and molecular weight is 182.37. Its IUPAC name is called 2-(propan-2-yltrisulfanyl)propane.

Physical properties of Diisopropyl trisulphide: (1)ACD/LogP: 4.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.69; (4)ACD/LogD (pH 7.4): 4.69; (5)ACD/BCF (pH 5.5): 2147.86; (6)ACD/BCF (pH 7.4): 2147.86; (7)ACD/KOC (pH 5.5): 8445.9; (8)ACD/KOC (pH 7.4): 8445.9; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.544; (13)Molar Refractivity: 53.75 cm3; (14)Molar Volume: 170.2 cm3; (15)Surface Tension: 36.2 dyne/cm; (16)Density: 1.071 g/cm3; (17)Flash Point: 96 °C; (18)Enthalpy of Vaporization: 46.12 kJ/mol; (19)Boiling Point: 243.6 °C at 760 mmHg; (20)Vapour Pressure: 0.0495 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)SSSC(C)C
(2)InChI: InChI=1S/C6H14S3/c1-5(2)7-9-8-6(3)4/h5-6H,1-4H3
(3)InChIKey: WUZSBMCRYUJOEU-UHFFFAOYSA-N