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Thiophene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Thiophene
IUPAC Name: thiophene
Molecular Formula: C4H4S
SMILES: C1=CSC=C1
Inchi: 1S/C4H4S/c1-2-4-5-3-1/h1-4H
Inchi Key: YTPLMLYBLZKORZ-UHFFFAOYSA-N
Cas No: 110-02-1

Functional Group

Cyclic
Furan
S-compounds

Drug Likeness

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

Cross References

PubChem: 8030
Zinc: ZINC1597767
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 84.14
Mass (g/mol) 84.003
Molar Refractivity 24.32
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 28.24
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 5
Melting Point (°C) -38.00 to -36.00
Boiling Point (°C@760.00mm Hg) 84.00 
Vapor Pressure (mmHg@25.00 °C) 81.697998
Vapor Density (Air =1) 2.9
Fraction Csp3 0.00
LogP 1.748
iLOGP 0.00
XLOGP3 1.81
WLOGP 1.75
MLOGP 1.12
ESOL Log S -2.24
ESOL Solubility (mg/ml) 0.482
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.02
Ali Solubility (mg/ml) 0.8
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.56
Silicos-IT Solubility (mg/ml) 2.34
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.53
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.458
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.584
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