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1,2-Dithiolane-3-pentanoicacid, (3S)- (1077-27-6)

Identification
Name:1,2-Dithiolane-3-pentanoicacid, (3S)-
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;
CAS:1077-27-6
Molecular Formula: C8H14O2S2
Molecular Weight: 206.33
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
Molecular Structure: (C8H14O2S2) 1,2-Dithiolane-3-pentanoicacid, (S)-;(-)-Thioctic acid;(S)-(-)-Lipoic acid;(S)-Lipoic acid;(S)-Thioc...
Properties
Density:1.218g/cm3
Specification:

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

Safety Data
 

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