Acetic acid,2-[(3-thienylmethyl)thio]- supplier

Name
(THIEN-3-YLMETHYL)THIO]ACETIC ACID
EINECS
CAS No. 16401-41-5
Density 1.375 g/cm³
Solubility
Melting Point
Formula C₇H₈O₂S₂
Boiling Point 337.9 °C at 760 mmHg
Molecular Weight 188.271
Flash Point 158.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Aceticacid, (3-thenylthio)- (8CI);Acetic acid, [(3-thienylmethyl)thio]- (9CI);ZINC02008709;AC1OE4H8;2-(Thiophen-3-ylmethylsulfanyl)acetate;CID6998972;
PSA 90.84000
LogP 2.06590

Acetic acid,2-[(3-thienylmethyl)thio]- 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.

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

Product Name

(THIEN-3-YLMETHYL)THIO]ACETIC ACID

Acetic acid,2-[(3-thienylmethyl)thio]- Specification

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