SID90341102

ID: ALA3348825

PubChem CID: 135903606

Max Phase: Preclinical

Molecular Formula: C11H14O2S

Molecular Weight: 210.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC(C)=C[C@@]1(C)SC(=O)C(C)=C1O

Standard InChI:  InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/t11-/m1/s1

Standard InChI Key:  SYQNUQSGEWNWKV-LLVKDONJSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  1  0  0  0  0  0999 V2000
    0.7500   -1.0323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4553   -2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    2.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    0.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763    3.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8281    1.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    4.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0
  1  7  1  0
  5  2  1  0
  7  3  2  0
  5  4  1  0
  4  8  1  0
  4  9  1  6
  6  5  2  0
  7  6  1  0
  6 11  1  0
  8 10  2  3
 10 12  1  0
 10 13  1  0
 12 14  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3348825

   ---

Molecule Features

Natural Product: Yes

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: 210.30

Molecular Weight (Monoisotopic): 210.0715

AlogP: 2.98

#Rotatable Bonds: 2

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.82

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 1.87

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.71

Np Likeness Score: 2.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays