S-4-methoxybenzyl 4-methylbenzenthiosulfonate

ID: ALA4875944

PubChem CID: 11958102

Max Phase: Preclinical

Molecular Formula: C15H16O3S2

Molecular Weight: 308.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CSS(=O)(=O)c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C15H16O3S2/c1-12-3-9-15(10-4-12)20(16,17)19-11-13-5-7-14(18-2)8-6-13/h3-10H,11H2,1-2H3

Standard InChI Key:  SJBOKLOBSYZREV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.9896   -9.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -9.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0865   -9.8269    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854   -9.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827  -10.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995  -11.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6943  -11.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8759  -11.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4648  -11.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664  -10.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9046   -9.8261    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743  -12.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3094   -9.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1266   -9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389   -9.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3561   -9.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7610   -9.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3486   -8.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5314   -8.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5781   -9.1015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0
  4  3  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 10  2  0
  3 11  1  0
  5  3  1  0
  8 12  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 11 13  1  0
 17 20  1  0
 20  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875944

   1-[(4-Methoxyphenyl)methylsulfanylsulfonyl]-4-methylbenzene

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 308.42

Molecular Weight (Monoisotopic): 308.0541

AlogP: 3.63

#Rotatable Bonds: 5

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.79

Np Likeness Score: -0.77

References

1. Zilbeyaz K, Oztekin A, Kutluana EG..  (2021)  Design and synthesis of garlic-related unsymmetrical thiosulfonates as potential Alzheimer's disease therapeutics: In vitro and in silico study.,  40  [PMID:33979775] [10.1016/j.bmc.2021.116194]

Source

Source(1):

• Scientific Literature