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4740-00-5

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Basic Information
CAS No.: 4740-00-5
Name: 3-Methylthiolane
Article Data: 2
Molecular Structure:
Molecular Structure of 4740-00-5 (3-Methylthiolane)
Formula: C5H10S
Molecular Weight: 102.2
Synonyms: (?à)-3-Methylthiolane;3-Methyltetrahydrothiophene;3-Methylthiacyclopentane;3-Methylthiolane;3-Methylthiophane;Tetrahydro-3-methylthiophene;
Density: 0.944g/cm3
Melting Point: -81.16°C
Boiling Point: 132.5 °C at 760 mmHg
Flash Point: 28.1 °C
PSA: 25.30000
LogP: 1.75940
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Specification

The 3-Methylthiolane, with CAS registry number 4740-00-5, has the systematic name of 3-methyltetrahydrothiophene. And its IUPAC name is 3-methylthiolane. Besides this, it is also called thiophene, tetrahydro-3-methyl-. And the chemical formula of this chemical is C5H10S.

Physical properties of 3-Methylthiolane: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 1.83; (5)ACD/BCF (pH 5.5): 14.44; (6)ACD/BCF (pH 7.4): 14.44; (7)ACD/KOC (pH 5.5): 235.29; (8)ACD/KOC (pH 7.4): 235.29; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.3 Å2; (13)Index of Refraction: 1.49; (14)Molar Refractivity: 31.31 cm3; (15)Molar Volume: 108.1 cm3; (16)Polarizability: 12.41×10-24cm3; (17)Surface Tension: 30.8 dyne/cm; (18)Enthalpy of Vaporization: 35.47 kJ/mol; (19)Vapour Pressure: 10.9 mmHg at 25°C.

Uses of 3-Methylthiolane: it can be used to produce 3-methyl-thiolane-1-oxide. This reaction will need reagent NaIO4 and solvent H2O. The temperature of this reaction is 0 ℃. The yield is about 51%.

You can still convert the following datas into molecular structure:
(1)SMILES: S1CCC(C)C1
(2)InChI: InChI=1/C5H10S/c1-5-2-3-6-4-5/h5H,2-4H2,1H3
(3)InChIKey: DLABLFPCTXRQMY-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C5H10S/c1-5-2-3-6-4-5/h5H,2-4H2,1H3
(5)Std. InChIKey: DLABLFPCTXRQMY-UHFFFAOYSA-N