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6540-86-9

Basic Information
CAS No.: 6540-86-9
Name: 2,4,6-trithiaheptane
Article Data: 2
Molecular Structure:
Molecular Structure of 6540-86-9 (2,4,6-trithiaheptane)
Formula: C4H10S3
Molecular Weight: 154.321
Synonyms: 2,4,6-Trithiaheptane;
Density: 1.13 g/cm3
Boiling Point: 227.7 °C at 760 mmHg
Flash Point: 92.9 °C
Appearance: Clear, almost colourless liquid; Cooked brown roasted aroma
PSA: 75.90000
LogP: 2.36060
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Specification

The 2,4,6-trithiaheptane, with the CAS registry number of 6540-86-9, is also known as 2,4,6-Trithiaheptane. Its molecular formula is C4H10S3 and molecular weight is 154.32. What's more, its systematic name is Sulfanediylbis[(methylsulfanyl)methane].

Physical properties about the 2,4,6-trithiaheptane are: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.29; (4)ACD/LogD (pH 7.4): 2.29; (5)ACD/BCF (pH 5.5): 32.41; (6)ACD/BCF (pH 7.4): 32.41; (7)ACD/KOC (pH 5.5): 419.71; (8)ACD/KOC (pH 7.4): 419.71; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 75.9 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 44.57 cm3; (15)Molar Volume: 136.4 cm3; (16)Surface Tension: 40 dyne/cm; (17)Density: 1.13 g/cm3; (18)Flash Point: 92.9 °C; (19)Enthalpy of Vaporization: 44.54 kJ/mol; (20)Boiling Point: 227.7 °C at 760 mmHg; (21)Vapour Pressure: 0.115 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CSCSCSC
(2) InChI: InChI=1/C4H10S3/c1-5-3-7-4-6-2/h3-4H2,1-2H3
(3) InChIKey: PQFOEUXAUYRCAY-UHFFFAOYAP