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Methyl 2-thiofuroate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Methyl 2-thiofuroate
IUPAC Name: S-methyl furan-2-carbothioate
Molecular Formula: C6H6O2S
SMILES: CSC(=O)C1=CC=CO1
Inchi: 1S/C6H6O2S/c1-9-6(7)5-3-2-4-8-5/h2-4H,1H3
Inchi Key: ISKUAGFDTRLBHG-UHFFFAOYSA-N
Cas No: 13679-61-3

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 61662
Zinc: ZINC1850674
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.18
Mass (g/mol) 142.009
Molar Refractivity 36.49
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 55.51
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 63.00 @ 2.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.669
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 1.783
iLOGP 1.94
XLOGP3 1.51
WLOGP 1.78
MLOGP 0.09
ESOL Log S -1.95
ESOL Solubility (mg/ml) 1.59
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -2.28
Ali Solubility (mg/ml) 0.74
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.03
Silicos-IT Solubility (mg/ml) 1.32
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.10
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.722
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.199
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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