6-(isobutylthio)pyrazin-2-yl methanesulfonate

ID: ALA2286249

PubChem CID: 14072521

Max Phase: Preclinical

Molecular Formula: C9H14N2O3S2

Molecular Weight: 262.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CSc1cncc(OS(C)(=O)=O)n1

Standard InChI:  InChI=1S/C9H14N2O3S2/c1-7(2)6-15-9-5-10-4-8(11-9)14-16(3,12)13/h4-5,7H,6H2,1-3H3

Standard InChI Key:  CLHYGKIKXLGTOB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.0651   -5.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -6.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7720   -7.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4817   -6.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -5.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -5.3816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -7.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -6.6073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6054   -7.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810   -5.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982   -5.8937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3559   -7.0180    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6486   -6.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405   -7.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -6.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -7.8341    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:

   

   ALA2286249

   6-(ISOBUTYLTHIO)PYRAZIN-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: 262.36

Molecular Weight (Monoisotopic): 262.0446

AlogP: 1.56

#Rotatable Bonds: 5

Polar Surface Area: 69.15

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.60

CX LogD: 1.60

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: -0.97

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