Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
5-[(3S)-Dithiolan-3-yl]pentanoic acid |
EINECS | N/A |
CAS No. | 1077-27-6 | Density | 1.218g/cm3 |
PSA | 87.90000 | LogP | 2.78510 |
Solubility | N/A | Melting Point |
47 °C |
Formula | C8H14O2S2 | Boiling Point | 362.5 °C at 760 mmHg |
Molecular Weight | 206.33 | Flash Point | 173 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | 22 | |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
1,2-Dithiolane-3-pentanoicacid, (S)-;(-)-Thioctic acid;(S)-(-)-Lipoic acid;(S)-Lipoic acid;(S)-Thioctic acid;S-(-)-a-Lipoic acid;l-Thioctic acid; |
Article Data | 17 |
The 5-[(3S)-Dithiolan-3-yl]pentanoic acid, with cas registry number 1077-27-6, has the systematic name of 5-[(3S)-1,2-dithiolan-3-yl]pentanoic acid. And its IUPAC name is the same one. Besides this, it is also called 1,2-dithiolane-3-pentanoic acid, (3S)-. What's more, its system generated number is 0001077276.
Physical properties about this chemical are: (1)ACD/LogP: 2.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/BCF (pH 5.5): 3.87; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 53.5; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 76.9 Å2; (12)Index of Refraction: 1.562; (13)Molar Refractivity: 54.94 cm3; (14)Molar Volume: 169.3 cm3; (15)Polarizability: 21.78×10-24cm3; (16)Surface Tension: 52.7 dyne/cm; (17)Enthalpy of Vaporization: 66.83 kJ/mol; (18)Vapour Pressure: 3.07E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CCCC[C@@H]1SSCC1
(2)InChI: InChI=1/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1
(3)InChIKey: AGBQKNBQESQNJD-ZETCQYMHBB
(4)Std. InChI: InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1
(5)Std. InChIKey: AGBQKNBQESQNJD-ZETCQYMHSA-N