2-prop-2-ynylsulfanylethanol

With the CAS registry number 5309-77-3, the IUPAC name of 2-(Prop-2-yn-1-ylsulfanyl)ethanol is 2-prop-2-ynylsulfanylethanol. In addition, its molecular formula is C₅H₈OS and molecular weight is 116.1814.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)XLogP3-AA: 0.3; (7)Rotatable Bond Count: 3; (8)Exact Mass: 116.029586; (9)MonoIsotopic Mass: 116.029586; (10)Topological Polar Surface Area: 45.5; (11)Heavy Atom Count: 7; (12)Complexity: 71.4; (13)Polar Surface Area: 34.53 Å²; (14)Index of Refraction: 1.524; (15)Molar Refractivity: 32.57 cm³; (16)Molar Volume: 106.3 cm³; (17)Polarizability: 12.91×10^-24cm³; (18)Surface Tension: 46.3 dyne/cm; (19)Density: 1.092 g/cm³; (20)Flash Point: 103.5 °C; (21)Enthalpy of Vaporization: 52.05 kJ/mol; (22)Boiling Point: 211.2 °C at 760 mmHg; (23)Vapour Pressure: 0.0417 mmHg at 25 °C.

Uses of 2-(Prop-2-yn-1-ylsulfanyl)ethanol: it can be used to produce (2-Bromoethyl)(prop-2-ynyl)sulfane.



This reaction needs PBr₃ and Pyridine at temperature of -20 - -10 °C for 2 hours. The yield is 52 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: C#CCSCCO
(2)InChI: InChI=1/C5H8OS/c1-2-4-7-5-3-6/h1,6H,3-5H2
(3)InChIKey: YMBDZFWQHHBULY-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C5H8OS/c1-2-4-7-5-3-6/h1,6H,3-5H2
(5)Std. InChIKey: YMBDZFWQHHBULY-UHFFFAOYSA-N