6-(isobutylthio)pyridin-2-yl methanesulfonate

ID: ALA2286245

PubChem CID: 13748732

Max Phase: Preclinical

Molecular Formula: C10H15NO3S2

Molecular Weight: 261.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CSc1cccc(OS(C)(=O)=O)n1

Standard InChI:  InChI=1S/C10H15NO3S2/c1-8(2)7-15-10-6-4-5-9(11-10)14-16(3,12)13/h4-6,8H,7H2,1-3H3

Standard InChI Key:  BBPAPSVFSDRUHU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   11.3278   -1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3267   -2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0347   -2.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444   -2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7416   -1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0329   -1.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4527   -2.7164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1598   -2.3067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8682   -2.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437   -1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5609   -1.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6186   -2.7175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9113   -2.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2032   -2.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4958   -2.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2026   -3.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  8 11  2  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2286245

   6-(ISOBUTYLTHIO)PYRIDIN-2-YL METHANESULFONATE

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 261.37

Molecular Weight (Monoisotopic): 261.0493

AlogP: 2.17

#Rotatable Bonds: 5

Polar Surface Area: 56.26

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.59

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.60

Np Likeness Score: -0.95

References

1. KATO S, KOBAYASHI M, MASUI A, ISHIDA S.  (1991)  Insecticidal and Antiacetyicholinesterase Activities of Isobutylthioaryl Methanesulfonates,  16  (1): [10.1584/jpestics.16.9]

2. KATO S, KOBAYASHI M, MASUI A, ISHIDA S.  (1990)  Relationships between Insecticidal Activity of 6-Alkylthio-2-pyridyl Methanesulfonates and Acetylcholinesterase Inhibition of their Sulfone Derivatives against Nephotettix cincticeps,  15  (1): [10.1584/jpestics.15.63]

Source

Source(1):

• Scientific Literature