NP-MRD: Showing NP-Card for Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid (NP0086162)

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Record Information

Version

2.0

Created at

2022-04-29 06:31:12 UTC

Updated at

2022-04-29 06:31:13 UTC

NP-MRD ID

NP0086162

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid

Description

8-(6-Pentylthian-2-yl)octanoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid is found in Allium sativu and Allium sativus . Based on a literature review very few articles have been published on 8-(6-pentylthian-2-yl)octanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
   -7.0974   -1.9899    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8770   -0.6696    0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3582   -0.3270    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9209   -0.2445   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    0.0219   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    1.2899   -0.5409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9146    1.3930    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    1.8371    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6258    0.6299    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    0.5068   -0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2817    1.0296   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    0.9669   -1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    1.4989   -1.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    0.7167   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -0.7132   -0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -1.4971   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -0.9268   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629   -1.7122    0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -1.9143    1.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634   -2.2259    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    1.4798   -1.1404 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9634   -2.5380    0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1715   -2.6132    0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2131   -1.8595   -0.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0991   -0.7361    1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4597    0.1656    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -1.1359    1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    0.6631    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2492   -1.2175   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5517    0.5552   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -0.8152   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.0394   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    2.1921   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6065    2.1793    1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0570    0.3930    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    2.1071    2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1936    2.6689    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565    0.8585    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -0.2679    1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909   -0.5511   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    0.3883    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    2.0472    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   -0.0305   -1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    1.6610   -2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    2.5356   -1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    1.5253   -2.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    1.2047   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097    0.7804    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7138   -0.8577   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -1.1972   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -2.5237   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -1.6896    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1278   -0.8721   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    0.1500    0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -2.3596    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 20  1  0
 18 19  2  0
 10 21  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  6
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  6
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 20 55  1  0
M  END


  Mrv1652304292208312D          

 21 21  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 10 21  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC1CCCC(CCCCCCCC(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2S/c1-2-3-7-11-16-13-10-14-17(21-16)12-8-5-4-6-9-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

> <INCHI_KEY>
ZAVQMLQVNYVIRD-UHFFFAOYSA-N

> <FORMULA>
C18H34O2S

> <MOLECULAR_WEIGHT>
314.53

> <EXACT_MASS>
314.227951509

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89818488304269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(6-pentylthian-2-yl)octanoic acid

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
6.217904835333332

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.714264387066434

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
92.19049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(6-pentylthian-2-yl)octanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   21  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Value	Source
8-(6-Pentylthian-2-yl)octanoate	Generator

Chemical Formula

C₁₈H₃₄O₂S

Average Mass

314.5300 Da

Monoisotopic Mass

314.22795 Da

IUPAC Name

8-(6-pentylthian-2-yl)octanoic acid

Traditional Name

8-(6-pentylthian-2-yl)octanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC1CCCC(CCCCCCCC(O)=O)S1

InChI Identifier

InChI=1S/C18H34O2S/c1-2-3-7-11-16-13-10-14-17(21-16)12-8-5-4-6-9-15-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

InChI Key

ZAVQMLQVNYVIRD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium sativu	Plant	KNApSAcK
Allium sativus	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Heterocyclic fatty acid
Thiane
Organoheterocyclic compound
Dialkylthioether
Thioether
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.93	ALOGPS
logP	6.22	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	92.19 m³·mol⁻¹	ChemAxon
Polarizability	39.9 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056307

Chemspider ID

28284296

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163116080

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid (NP0086162)

MOL for NP0086162 (Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid)

3D MOL for NP0086162 (Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid)

3D SDF for NP0086162 (Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid)

3D-SDF for NP0086162 (Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid)

PDB for NP0086162 (Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid)

3D PDB for NP0086162 (Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid)

SMILES for NP0086162 (Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid)

INCHI for NP0086162 (Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid)

Structure for NP0086162 (Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid)

3D Structure for NP0086162 (Tetrahydro-6-pentyl-2H-thiopyran-2-octanoic acid)