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2,5-Dimethylthiophene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,5-Dimethylthiophene
IUPAC Name: 2,5-dimethylthiophene
Molecular Formula: C6H8S
SMILES: CC1=CC=C(S1)C
Inchi: 1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
Inchi Key: GWQOOADXMVQEFT-UHFFFAOYSA-N
Cas No: 638-02-8

Functional Group

Cyclic
S-compounds

Drug Likeness

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

Cross References

PubChem: 12514
Zinc: ZINC1690407
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.19
Mass (g/mol) 112.035
Molar Refractivity 34.25
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 28.24
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 5
Melting Point (°C) -62.6
Boiling Point (°C@760.00mm Hg) 135
Vapor Pressure (mmHg@25.00 °C) 8.982
Vapor Density (Air =1) 3.8
Fraction Csp3 0.33
LogP 2.365
iLOGP 2.06
XLOGP3 2.40
WLOGP 2.36
MLOGP 1.91
ESOL Log S -2.58
ESOL Solubility (mg/ml) 0.298
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.63
Ali Solubility (mg/ml) 0.26
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.38
Silicos-IT Solubility (mg/ml) 0.47
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.28
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.709
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.521
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