Mrv0541 04191212102D          

 12 12  0  0  0  0            999 V2000
   -0.0308    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.5669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -0.5669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    0.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    0.2177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2702

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)CCCCC1CCSS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)

> <INCHI_KEY>
AGBQKNBQESQNJD-UHFFFAOYSA-N

> <FORMULA>
C8H14O2S2

> <MOLECULAR_WEIGHT>
206.326

> <EXACT_MASS>
206.043521072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.001838258546407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1,2-dithiolan-3-yl)pentanoic acid

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
2.1137794076666667

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.523468122735193

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
54.3714

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-thioctic acid

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2702

> <NAME>
(R)-lipoic acid

> <CAS>
62-46-4

> <SYNONYMS>
(+)-alpha-Lipoic acid; (R)-(+)-lipoic acid; (R)-1,2-Dithiolane-3-pentanoic acid; (R)-1,2-dithiolane-3-valeric acid; (R)-6,8-thioctic acid; (R)-Lipoate; (R)-Lipoic acid; 1,2-dithiolane-3-pentanoic acid; 1,2-dithiolane-3-valeric acid; 5-(1,2-dithiolan-3-yl)valeric acid; 5-(dithiolan-3-yl)valeric acid; 5-[3-(1,2-dithiolanyl)]pentanoic acid; 6,8-thioctic acid; 6,8-thiotic acid; 6-thioctic acid; 6-thiotic acid; Acetate-replacing factor; alpha-Lipoic acid; alpha-Liponsaeure; Biletan; Lipoic acid; liponic acid; R-LA; RLA; Thioctansaeure; Thioctic acid; Thioctic acid d-form; Thioctsaeure; Thioktsaeure; α-lipoic acid

> <TYPES>
Organic Compound; Drug; Vitamin B Complex; Plant Toxin; Dietary Supplement; Micronutrient; Antioxidant; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement

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