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Thiophene-2-thiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Thiophene-2-thiol
IUPAC Name: thiophene-2-thiol
Molecular Formula: C8H14O3
SMILES: C1=CSC(=C1)S
Inchi: 1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H
Inchi Key: SWEDAZLCYJDAGW-UHFFFAOYSA-N
Cas No: 7774-74-5

Functional Group

S-compounds

Drug Likeness

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

Cross References

PubChem: 522674
Zinc: ZINC2572266
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.19
Mass (g/mol) 115.975
Molar Refractivity 42.05
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings 1
TPSA 43.37
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 166.00 
Vapor Pressure (mmHg@25.00 °C) 2.302
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 3.711
iLOGP 1.89
XLOGP3 1.21
WLOGP 1.16
MLOGP 0.97
ESOL Log S -1.25
ESOL Solubility (mg/ml) 8.83
ESOL Solubility (mol/l) 0.056
ESOL Class: esol_class Very soluble
Ali Log S -1.72
Ali Solubility (mg/ml) 3.03
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.52
Silicos-IT Solubility (mg/ml) 4.72
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) -6.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.645
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.674
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