IMPPAT Phytochemical information: 
Furfuryl methyl sulfide

Furfuryl methyl sulfide
Summary

SMILES: CSCc1ccco1
InChI: InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3
InChIKey: SKSFHXVDHVKIBN-UHFFFAOYSA-N
DeepSMILES: CSCcccco5
Scaffold Graph/Node/Bond level: c1ccoc1
Scaffold Graph/Node level: C1CCOC1
Scaffold Graph level: C1CCCC1
Functional groups: CSC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Heteroaromatic compounds
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Cyclic polyketides
NP Classifier Class: Furans
Synonymous chemical names:
furan, 2-[(methylthio)methyl]-
External chemical identifiers:
CID:CID_518937; ZINC:ZINC000000409334; FDASRS:LMB8355W32; SureChEMBL:SCHEMBL1357473; MolPort-003-960-071
Chemical structure download


Furfuryl methyl sulfide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 128.2
Log P RDKit 2.14
Topological polar surface area (Å2) RDKit 13.14
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 1
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 4
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 2
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 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1


Furfuryl methyl sulfide
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 0.6


Furfuryl methyl sulfide
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 -5.94
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
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