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60595-12-2

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Basic Information
CAS No.: 60595-12-2
Name: Bis(propylthio)methylbenzene
Article Data: 6
Molecular Structure:
Molecular Structure of 60595-12-2 (Bis(propylthio)methylbenzene)
Formula: C13H20S2
Molecular Weight: 240.434
Synonyms: [bis(propylsulfanyl)methyl]benzene
Density: 1.029 g/cm3
Boiling Point: 324.5 °C at 760 mmHg
Flash Point: 141.5 °C
PSA: 50.60000
LogP: 4.99920
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  • Bis(propylthio)methylbenzene

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    Bis(propylthio)methylbenzene

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Specification

The Benzene,[bis(propylthio)methyl]- has CAS registry number 60595-12-2. This chemical's molecular formula is C13H20S2 and molecular weight is 240.43. What's more, its systematic name is [bis(propylsulfanyl)methyl]benzene.

Physical properties of Benzene,[bis(propylthio)methyl]- are: (1)ACD/LogP: 5.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.29; (4)ACD/LogD (pH 7.4): 5.29; (5)ACD/BCF (pH 5.5): 6144.84; (6)ACD/BCF (pH 7.4): 6144.84; (7)ACD/KOC (pH 5.5): 17922.87; (8)ACD/KOC (pH 7.4): 17922.87; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 50.6 Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 74.96 cm3; (15)Molar Volume: 233.4 cm3; (16)Polarizability: 29.71×10-24cm3; (17)Surface Tension: 38.8 dyne/cm; (18)Density: 1.029 g/cm3; (19)Flash Point: 141.5 °C; (20)Enthalpy of Vaporization: 54.4 kJ/mol; (21)Boiling Point: 324.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000464 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: S(CCC)C(SCCC)c1ccccc1
(2)Std. InChI: InChI=1S/C13H20S2/c1-3-10-14-13(15-11-4-2)12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3
(3)Std. InChIKey: MRXUJVXIHZTOTG-UHFFFAOYSA-N