5-Cyclohex-3-enyl-2-methoxy-[1,3,2]oxazaphospholidine 2-sulfide

ID: ALA2289284

PubChem CID: 76331161

Max Phase: Preclinical

Molecular Formula: C9H16NO2PS

Molecular Weight: 233.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP1(=S)NCC(C2CC=CCC2)O1

Standard InChI:  InChI=1S/C9H16NO2PS/c1-11-13(14)10-7-9(12-13)8-5-3-2-4-6-8/h2-3,8-9H,4-7H2,1H3,(H,10,14)

Standard InChI Key:  LJNVGOFEAKBLCC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   38.4822   -7.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3036   -7.6478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.5579   -6.8669    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.8950   -6.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2321   -6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1373   -6.2775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.2652   -7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.2659   -8.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4515   -6.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2830   -5.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5056   -5.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8913   -6.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0599   -6.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8426   -7.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  2  0
  3  7  1  0
  7  8  1  0
  9 10  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  5  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289284

   5-Cyclohex-3-en-1-yl-2-methoxy-2-sulfanylidene-1,3,2lambda5-oxazaphospholidine

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: 233.27

Molecular Weight (Monoisotopic): 233.0639

AlogP: 2.20

#Rotatable Bonds: 2

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.02

CX Basic pKa: ┄

CX LogP: 1.92

CX LogD: 1.91

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.58

Np Likeness Score: 0.77

References

1. HIRASHIMA A, YOSHII Y, KUMAMOTO K, OYAMA K, ETO M.  (1990)  Structure-Activity Studies of Insecticidal 2-Methoxy-1, 3, 2-oxazaphospholidine 2-Sulfides against Musca domestica and Tribolium castaneum,  15  (4): [10.1584/jpestics.15.539]

Source

Source(1):

• Scientific Literature