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55-99-2

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Basic Information
CAS No.: 55-99-2
Name: 1,4-Butanediyl Bismethanethiosulfonate
Article Data: 3
Molecular Structure:
Molecular Structure of 55-99-2 (1,4-Butanediyl Bismethanethiosulfonate)
Formula: C6H14O4S4
Molecular Weight: 278.439
Synonyms: S,S'-butane-1,4-diyl dimethanesulfonothioate;1,4-Butanediol, S-dimethanethiosulfonate;1,4-Butanediyl Bismethanethiosulfonate;Methanesulfonothioic acid, S,S'-1,4-butanediyl ester;
Density: 1.409 g/cm3
Melting Point: 84-86°C
Boiling Point: 526.8 °C at 760 mmHg
Flash Point: 272.4 °C
PSA: 135.64000
LogP: 3.31380
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Specification

The 1,4-Bis(methylsulfonylsulfanyl)butane, with the CAS registry number 55-99-2, has the systematic name of S,S'-butane-1,4-diyl dimethanesulfonothioate. It is a kind of white crystalline solid, and belongs to the following product categories: MTS and Sulfhydryl Active Reagents; Cross Linking Reagents; MTS & Sulfhydryl Active Reagents. And the molecular formula of the chemical is C6H14O4S4.

The characteristics of 1,4-Bis(methylsulfonylsulfanyl)butane are as followings: (1)ACD/LogP: 1.13; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 135.64 Å2; (7)Index of Refraction: 1.555; (8)Molar Refractivity: 63.49 cm3; (9)Molar Volume: 197.5 cm3; (10)Polarizability: 25.16×10-24cm3; (11)Surface Tension: 55.2 dyne/cm; (12)Density: 1.409 g/cm3; (13)Flash Point: 272.4 °C; (14)Enthalpy of Vaporization: 77.11 kJ/mol; (15)Boiling Point: 526.8 °C at 760 mmHg; (16)Vapour Pressure: 1.17E-10 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(SCCCCSS(=O)(=O)C)C
(2)InChI: InChI=1/C6H14O4S4/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-6H2,1-2H3
(3)InChIKey: VIISOSSRZYEECK-UHFFFAOYAY