IMPPAT Phytochemical information: 
1,2-Dimercaptocyclopentane

1,2-Dimercaptocyclopentane
Summary

SMILES: SC1CCCC1S
InChI: InChI=1S/C5H10S2/c6-4-2-1-3-5(4)7/h4-7H,1-3H2
InChIKey: YZVNURZNMBCWGG-UHFFFAOYSA-N
DeepSMILES: SCCCCC5S
Scaffold Graph/Node/Bond level: C1CCCC1
Scaffold Graph/Node level: C1CCCC1
Scaffold Graph level: C1CCCC1
Functional groups: CS
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Thiols
ClassyFire Subclass: Alkylthiols
Synonymous chemical names:
1,2-dimercaptocyclopentane
External chemical identifiers:
CID:CID_12371414; SureChEMBL:SCHEMBL62317
Chemical structure download


1,2-Dimercaptocyclopentane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 134.27
Log P RDKit 1.77
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 7
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 2
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.4
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 5
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 1
Number of aliphatic heterocycles RDKit 0
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 1
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


1,2-Dimercaptocyclopentane
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.46


1,2-Dimercaptocyclopentane
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 No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.86
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