2-(isobutylthio)pyridin-4-yl methanesulfonate

ID: ALA2286248

PubChem CID: 14072539

Max Phase: Preclinical

Molecular Formula: C10H15NO3S2

Molecular Weight: 261.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CSc1cc(OS(C)(=O)=O)ccn1

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

Standard InChI Key:  ZIEOPWKIDLEIKT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   36.2934   -1.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2923   -2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0003   -2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7100   -2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7072   -1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9985   -0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4183   -2.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1254   -2.1870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   39.8338   -2.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7093   -1.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5265   -1.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5843   -2.5978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.8769   -2.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1688   -2.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4615   -2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1682   -3.4138    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:

   

   ALA2286248

   [2-(2-Methylpropylsulfanyl)pyridin-4-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: 4.14

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.60

Np Likeness Score: -1.12

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]

Source

Source(1):

• Scientific Literature