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| CAS No.: | 16401-41-5 |
|---|---|
| Name: | (THIEN-3-YLMETHYL)THIO]ACETIC ACID |
| Molecular Structure: | |
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| Formula: | C7H8O2S2 |
| Molecular Weight: | 188.271 |
| Synonyms: | Aceticacid, (3-thenylthio)- (8CI);Acetic acid, [(3-thienylmethyl)thio]- (9CI);ZINC02008709;AC1OE4H8;2-(Thiophen-3-ylmethylsulfanyl)acetate;CID6998972; |
| Density: | 1.375 g/cm3 |
| Boiling Point: | 337.9 °C at 760 mmHg |
| Flash Point: | 158.2 °C |
| PSA: | 90.84000 |
| LogP: | 2.06590 |
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Specification
The Acetic acid,2-[(3-thienylmethyl)thio]- with CAS registry number of 16401-41-5 is also known as Acetic acid, [(3-thienylmethyl)thio]- (9CI). The IUPAC name is 2-(Thiophen-3-ylmethylsulfanyl)acetate. In addition, the formula is C7H8O2S2 and the molecular weight is 188.27.
Physical properties about Acetic acid,2-[(3-thienylmethyl)thio]- are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.05; (4)ACD/LogD (pH 7.4): -1.6; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.14; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 79.84Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 48.38 cm3; (15)Molar Volume: 136.8 cm3; (16)Polarizability: 19.17×10-24cm3; (17)Surface Tension: 59 dyne/cm; (18)Density: 1.375 g/cm3; (19)Flash Point: 158.2 °C; (20)Enthalpy of Vaporization: 61.34 kJ/mol; (21)Boiling Point: 337.9 °C at 760 mmHg; (22)Vapour Pressure: 3.97E-05 mmHg at 25 °C.
Preparation of Acetic acid,2-[(3-thienylmethyl)thio]-: it is prepared by reaction of (thiophen-3-ylmethylsulfanyl)-acetic acid methyl ester. The reaction needs reagent KOH and solvent methanol at the temperature of 20 °C for 24 hours. The yield is about 96%.
![Acetic acid,2-[(3-thienylmethyl)thio]- is prepared by reaction of (thiophen-3-ylmethylsulfanyl)-acetic acid methyl ester.](/UserFilesUpload/Preparation of Acetic acid,2-[(3-thienylmethyl)thio]-.png)
You can still convert the following datas into molecular structure:
1. SMILES: O=C(O)CSCc1ccsc1
2. InChI: InChI=1/C7H8O2S2/c8-7(9)5-11-4-6-1-2-10-3-6/h1-3H,4-5H2,(H,8,9)
3. InChIKey: DSWBMKLXQKVTDK-UHFFFAOYAY
4. Std. InChI: InChI=1S/C7H8O2S2/c8-7(9)5-11-4-6-1-2-10-3-6/h1-3H,4-5H2,(H,8,9)
5. Std. InChIKey: DSWBMKLXQKVTDK-UHFFFAOYSA-N