(S)-methyl thiobenzoate

The Benzenecarbothioicacid, S-methyl ester, with the CAS registry number of 5925-68-8, is also known as S-Methyl thiobenzoate. Its EINECS registry number is 227-656-2. This chemical's molecular formula is C₈H₈OS and molecular weight is 152.21352. What's more, its IUPAC name is S-Methyl benzenecarbothioate.

Physical properties about Benzenecarbothioicacid, S-methyl ester are: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 29.34; (6)ACD/BCF (pH 7.4): 29.34; (7)ACD/KOC (pH 5.5): 390.9; (8)ACD/KOC (pH 7.4): 390.9; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 42.37 Å²; (13)Index of Refraction: 1.57; (14)Molar Refractivity: 44.27 cm³; (15)Molar Volume: 134.9 cm³; (16)Surface Tension: 41.8 dyne/cm; (17)Density: 1.128 g/cm³; (18)Flash Point: 83.2 °C; (19)Enthalpy of Vaporization: 45.32 kJ/mol; (20)Boiling Point: 216.8 °C at 760 mmHg; (21)Vapour Pressure: 0.137 mmHg at 25 °C.

Preparation: this chemical is prepared by reaction of 3-Methylsulfanyl-benzo[d]isothiazole 1, 1-dioxide with Benzoyl chloride. This reaction needs reagents Piperidine and Triethylamine. Meanwhile, it needs solvent Acetonitrile. Other condition of this reaction is reaction time of 90 minutes at -18 °C. The yield is about 91 %.

Uses: it is used to produce other chemicals. For example, it is used to produce Methylsulfanyl-benzene. This reaction needs reagents NiCl₂•6H₂O, Zn, Triphenylphosphine. Meanwhile, it needs solvent Dimethylformamide. The reaction time is 0.8 hour with reaction temperature of 23 °C. The yield is about 63 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(SC)c1ccccc1
(2) InChI: InChI=1/C8H8OS/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
(3) InChIKey: RQVWTMCUTHKGCM-UHFFFAOYAO