sodium trisulfide

ID: ALA3596577

PubChem CID: 15361821

Max Phase: Preclinical

Molecular Formula: Na2S3

Molecular Weight: 98.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  [Na+].[Na+].[S-]S[S-]

Standard InChI:  InChI=1S/2Na.H2S3/c;;1-3-2/h;;1-2H/q2*+1;/p-2

Standard InChI Key:  OLPXIHXXKBDZES-UHFFFAOYSA-L

Molfile:  

     RDKit          2D

  5  2  0  0  0  0  0  0  0  0999 V2000
    5.1000    0.3750    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.3000    0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.1503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.1503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6000    0.3750    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  2  3  1  0
  2  4  1  0
M  CHG  4   1   1   3  -1   4  -1   5   1
M  END

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: 98.22

Molecular Weight (Monoisotopic): 97.9319

AlogP: 1.41

#Rotatable Bonds: ┄

Polar Surface Area: 0.00

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.92

CX Basic pKa: ┄

CX LogP: 1.64

CX LogD: 1.63

Aromatic Rings: ┄

Heavy Atoms: 3

QED Weighted: 0.34

Np Likeness Score: -0.63

References

1. Marutani E, Sakaguchi M, Chen W, Sasakura K, Liu J, Xian M, Hanaoka K, Nagano T, Ichinose F..  (2014)  Cytoprotective effects of hydrogen sulfide-releasing N-methyl-D-aspartate receptor antagonists are mediated by intracellular sulfane sulfur.,  5  (10): [PMID:25431645] [10.1039/c4md00180j]

Source

Source(1):

• Scientific Literature