NP-MRD: Showing NP-Card for [2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone (NP0156500)

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Record Information

Version

2.0

Created at

2022-09-02 13:42:55 UTC

Updated at

2022-09-02 13:42:55 UTC

NP-MRD ID

NP0156500

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone

Description

[2-(1,2-Dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. Based on a literature review very few articles have been published on [2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 39  0  0  0  0  0  0  0  0999 V2000
    5.9347    0.4357    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1896    1.1259   -0.6097 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    1.3140   -0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    2.4634   -1.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439    0.5308   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048   -0.7332    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -1.5179    0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -1.4257    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251   -0.8670    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021    0.4104   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0589    1.0752   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001    2.3749   -1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548    0.7487   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -0.1941    0.6915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5945   -0.5629    0.3372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6626   -1.0627   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386   -1.5789    1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131    0.6266    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    1.1014    1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -1.3459    0.5134 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8699    1.0423    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3256    0.4852    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555   -0.5859    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -1.3581   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774   -2.6380    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9936   -1.4380    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   -2.4365    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    2.8094   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.4649   -1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    1.8149   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1615    0.1698    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -0.1899   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.6385   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624   -1.7298   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -1.4437    2.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774    1.3861   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5244    0.3026    0.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617    2.0646    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 20  1  0
 20 14  1  0
 14 13  1  0
 13 10  1  0
 10 11  2  0
 11 12  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  1
 15 18  1  0
 18 19  1  0
 11  5  1  0
 10  9  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
 14 31  1  1
 13 29  1  0
 13 30  1  0
 12 28  1  0
 16 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 18 37  1  0
 19 38  1  0
M  END


  Mrv1652309022215422D          

 20 21  0  0  0  0            999 V2000
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 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
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156500

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)C1=C(C)C=C2OC(CC2=C1O)C(C)(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O5S/c1-7-4-9-8(12(16)11(7)13(17)20-3)5-10(19-9)14(2,18)6-15/h4,10,15-16,18H,5-6H2,1-3H3

> <INCHI_KEY>
FVCDRTGYHXVGDK-UHFFFAOYSA-N

> <FORMULA>
C14H18O5S

> <MOLECULAR_WEIGHT>
298.35

> <EXACT_MASS>
298.087494854

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.267087273842083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
2.493332379666666

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.238606504299007

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.234990211613265

> <JCHEM_PKA_STRONGEST_BASIC>
-3.103740482015711

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
77.73710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       8.925   3.613   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.320   4.383   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.320   1.303   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.860   2.843   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.630   1.509   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16   17   18                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   15   19                                                       
CONECT   19   18                                                            
CONECT   20   14    9                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

View in JSmol

Synonyms

Value	Source
[2-(1,2-Dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulphanyl)methanone	Generator

Chemical Formula

C₁₄H₁₈O₅S

Average Mass

298.3500 Da

Monoisotopic Mass

298.08749 Da

IUPAC Name

[2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone

Traditional Name

[2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone

CAS Registry Number

Not Available

SMILES

CSC(=O)C1=C(C)C=C2OC(CC2=C1O)C(C)(O)CO

InChI Identifier

InChI=1S/C14H18O5S/c1-7-4-9-8(12(16)11(7)13(17)20-3)5-10(19-9)14(2,18)6-15/h4,10,15-16,18H,5-6H2,1-3H3

InChI Key

FVCDRTGYHXVGDK-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acid and derivatives

Alternative Parents

Substituents

Salicylic acid or derivatives
Coumaran
Thiobenzoic acid or derivatives
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Tertiary alcohol
Carbothioic s-ester
Thiocarboxylic acid ester
1,2-diol
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organosulfur compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.89	ALOGPS
logP	2.49	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.74 m³·mol⁻¹	ChemAxon
Polarizability	31.27 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162880398

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone (NP0156500)

MOL for NP0156500 ([2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone)

3D MOL for NP0156500 ([2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone)

3D SDF for NP0156500 ([2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone)

3D-SDF for NP0156500 ([2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone)

PDB for NP0156500 ([2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone)

3D PDB for NP0156500 ([2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone)

SMILES for NP0156500 ([2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone)

INCHI for NP0156500 ([2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone)

Structure for NP0156500 ([2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone)

3D Structure for NP0156500 ([2-(1,2-dihydroxypropan-2-yl)-4-hydroxy-6-methyl-2,3-dihydro-1-benzofuran-5-yl](methylsulfanyl)methanone)