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Allyl mercaptan

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Allyl mercaptan
IUPAC Name: prop-2-ene-1-thiol
Molecular Formula: C3H6S
SMILES: C=CCS
Inchi: 1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
Inchi Key: ULIKDJVNUXNQHS-UHFFFAOYSA-N
Cas No: 870-23-5

Functional Group

Alkene
Thiols

Drug Likeness

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

Cross References

PubChem: 13367
Zinc: ZINC60274334
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 74.14
Mass (g/mol) 74.019
Molar Refractivity 23.99
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 65.00 to 67.00
Vapor Pressure (mmHg@25.00 °C) 524
Vapor Density (Air =1) 2.5
Fraction Csp3 0.33
LogP 1.102
iLOGP 1.51
XLOGP3 1.16
WLOGP 1.10
MLOGP 1.22
ESOL Log S -0.96
ESOL Solubility (mg/ml) 8.05
ESOL Solubility (mol/l) 0.109
ESOL Class: esol_class Very soluble
Ali Log S -1.57
Ali Solubility (mg/ml) 2
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.71
Silicos-IT Solubility (mg/ml) 14.6
Silicos-IT Solubility (mol/l) 0.2
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.93
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.497
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.337
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