IMPPAT Phytochemical information: 
1-Butene, 4-isothiocyanato-1-(methylthio)-

1-Butene, 4-isothiocyanato-1-(methylthio)-
Summary

SMILES: CS/C=C/CCN=C=S
InChI: InChI=1S/C6H9NS2/c1-9-5-3-2-4-7-6-8/h3,5H,2,4H2,1H3/b5-3+
InChIKey: RYSPJKHYSHFYEB-HWKANZROSA-N
DeepSMILES: CS/C=C/CCN=C=S
Functional groups: C/C=C/SC; CN=C=S
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Isothiocyanates
Synonymous chemical names:
4-methylthio-3-butenyl isothiocyanate
External chemical identifiers:
CID:CID_5368086; SureChEMBL:SCHEMBL432818
Chemical structure download


1-Butene, 4-isothiocyanato-1-(methylthio)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 159.28
Log P RDKit 2.36
Topological polar surface area (Å2) RDKit 12.36
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 1
Number of sulfur atoms RDKit 2
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 1
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 4
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


1-Butene, 4-isothiocyanato-1-(methylthio)-
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 2
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 0.35


1-Butene, 4-isothiocyanato-1-(methylthio)-
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 -5.24
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
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