IMPPAT Phytochemical information: 
2-Methylbutyl isothiocyanate

2-Methylbutyl isothiocyanate
Summary

SMILES: CC(CC)CN=C=S
InChI: InChI=1S/C6H11NS/c1-3-6(2)4-7-5-8/h6H,3-4H2,1-2H3
InChIKey: MKWQGOSIKKPMLW-UHFFFAOYSA-N
DeepSMILES: CCCC))CN=C=S
Functional groups: CN=C=S
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Isothiocyanates
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Hydrocarbons
Synonymous chemical names:
2-methylbutyl isothiocyanate, 2-methyl butyl isothiocyanate, 2-methyl-butyl isothiocyanate
External chemical identifiers:
CID:CID_138225; SureChEMBL:SCHEMBL3123999; MolPort-000-146-985
Chemical structure download


2-Methylbutyl isothiocyanate
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 129.23
Log P RDKit 2.14
Topological polar surface area (Å2) RDKit 12.36
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 1
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.17
Number of sp hybridized carbon atoms RDKit 1
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 3
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


2-Methylbutyl isothiocyanate
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 0.419824


2-Methylbutyl isothiocyanate
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 -4.75
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