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Methyl isothiocyanate

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: very high
Threshold: 1.7 ppm

General Information

Common Name: Methyl isothiocyanate
IUPAC Name: methylimino(sulfanylidene)methane
Molecular Formula: C2H3NS
SMILES: CN=C=S
Inchi: 1S/C2H3NS/c1-3-2-4/h1H3
Inchi Key: LGDSHSYDSCRFAB-UHFFFAOYSA-N
Cas No: 556-61-6

Functional Group

Isothiocyanates
N-Compounds
S-compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 11167
Zinc: ZINC8830539
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 73.12
Mass (g/mol) 72.999
Molar Refractivity 20.89
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 44.45
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) 34.00 to 36.00
Boiling Point (°C@760.00mm Hg) 117.00 to 118.00
Vapor Pressure (mmHg@25.00 °C) 31.185
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.719
iLOGP 1.58
XLOGP3 0.94
WLOGP 0.72
MLOGP 1.10
ESOL Log S -0.89
ESOL Solubility (mg/ml) 9.52
ESOL Solubility (mol/l) 0.13
ESOL Class: esol_class Very soluble
Ali Log S -1.46
Ali Solubility (mg/ml) 2.53
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.33
Silicos-IT Solubility (mg/ml) 34.4
Silicos-IT Solubility (mol/l) 0.47
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.08
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.131
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.52
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0