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Ethyl isothiocyanate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethyl isothiocyanate
IUPAC Name: isothiocyanatoethane
Molecular Formula: C3H5NS
SMILES: CCN=C=S
Inchi: 1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
Inchi Key: HBNYJWAFDZLWRS-UHFFFAOYSA-N
Cas No: 542-85-8

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: 10966
Zinc: ZINC1736702
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 87.14
Mass (g/mol) 87.014
Molar Refractivity 25.70
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings
TPSA 44.45
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -6.00 to -4.00
Boiling Point (°C@760.00mm Hg) 130.00 to 132.00
Vapor Pressure (mmHg@25.00 °C) 11.45
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 1.109
iLOGP 1.81
XLOGP3 1.47
WLOGP 1.11
MLOGP 1.62
ESOL Log S -1.24
ESOL Solubility (mg/ml) 5.01
ESOL Solubility (mol/l) 0.058
ESOL Class: esol_class Very soluble
Ali Log S -2.01
Ali Solubility (mg/ml) 0.85
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -0.77
Silicos-IT Solubility (mg/ml) 15
Silicos-IT Solubility (mol/l) 0.17
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.562
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.739
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