IMPPAT Phytochemical information: 
trans-3,5-Diethyl-1,2,4-trithiolane

trans-3,5-Diethyl-1,2,4-trithiolane
Summary

SMILES: CC[C@H]1SS[C@@H](S1)CC
InChI: InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3/t5-,6-/m1/s1
InChIKey: WQXXXHMEBYGSBG-PHDIDXHHSA-N
DeepSMILES: CC[C@H]SS[C@@H]S5)CC
Scaffold Graph/Node/Bond level: C1SCSS1
Scaffold Graph/Node level: C1SCSS1
Scaffold Graph level: C1CCCC1
Functional groups: C[C@H]1SS[C@H](C)S1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Trithiolanes
Synonymous chemical names:
trithiolane, 1-2-4, trans-3-5-diethyl
External chemical identifiers:
CID:CID_6432398; ZINC:ZINC000032152913; FDASRS:H276S1B73A; SureChEMBL:SCHEMBL7069635
Chemical structure download


trans-3,5-Diethyl-1,2,4-trithiolane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 180.36
Log P RDKit 3.59
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 3
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.33
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 1
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


trans-3,5-Diethyl-1,2,4-trithiolane
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 0
Ghose filter RDKit Passed
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 0.59611


trans-3,5-Diethyl-1,2,4-trithiolane
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.95
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 Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No