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2-Thiophenemethanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Thiophenemethanethiol
IUPAC Name: thiophen-2-ylmethanethiol
Molecular Formula: C5H6S2
SMILES: C1=CSC(=C1)CS
Inchi: 1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
Inchi Key: GCZQHDFWKVMZOE-UHFFFAOYSA-N
Cas No: 6258-63-5

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 80408
Zinc: ZINC153137
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 130.23
Mass (g/mol) 129.991
Molar Refractivity 37.21
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 1
TPSA 67.04
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 166.00 
Vapor Pressure (mmHg@25.00 °C) 0.463
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 2.178
iLOGP 1.83
XLOGP3 1.84
WLOGP 2.03
MLOGP 1.53
ESOL Log S -2.27
ESOL Solubility (mg/ml) 0.701
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.87
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.14
Silicos-IT Solubility (mg/ml) 0.94
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) -5.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.749
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.821
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