IMPPAT Phytochemical information: 
S-Methyl methanethiosulfonate

S-Methyl methanethiosulfonate
Summary

SMILES: CSS(=O)(=O)C
InChI: InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3
InChIKey: XYONNSVDNIRXKZ-UHFFFAOYSA-N
DeepSMILES: CSS=O)=O)C
Functional groups: CSS(C)(=O)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Sulfonyls
Synonymous chemical names:
me ester-methanesulfonothioic acid,9cis
External chemical identifiers:
CID:CID_18064; ChEMBL:CHEMBL1236925; ChEBI:CHEBI:74357; ZINC:ZINC000004268917; FDASRS:0906Z2356U; SureChEMBL:SCHEMBL136797; MolPort-000-157-294
Chemical structure download


S-Methyl methanethiosulfonate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 126.2
Log P RDKit 0.31
Topological polar surface area (Å2) RDKit 34.14
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 2
Number of heavy atoms RDKit 6
Number of heteroatoms RDKit 4
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 2
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 1
Number of rotatable bonds RDKit 1
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0


S-Methyl methanethiosulfonate
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.474085


S-Methyl methanethiosulfonate
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.04
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


S-Methyl methanethiosulfonate
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000325120PGR700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.