OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2-Thienyl disulfide

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Thienyl disulfide
IUPAC Name: 2-(thiophen-2-yldisulfanyl)thiophene
Molecular Formula: C13H18O2
SMILES: C1=CSC(=C1)SSC2=CC=CS2
Inchi: 1S/C8H6S4/c1-3-7(9-5-1)11-12-8-4-2-6-10-8/h1-6H
Inchi Key: YOLFWWMPGNMXFI-UHFFFAOYSA-N
Cas No: 6911-51-9

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 23347
Zinc: ZINC313139
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.28
Mass (g/mol) 229.935
Molar Refractivity 61.54
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings 2
TPSA 26.30
Hetero Atoms 4
Heavy Atoms 15
Aromatic Heavy Atoms 6
Melting Point (°C) 56-57
Boiling Point (°C@760.00mm Hg) 325.00 to 326.00
Vapor Pressure (mmHg@25.00 °C) 0.000442
Vapor Density (Air =1)
Fraction Csp3 0.46
LogP 4.609
iLOGP 3.03
XLOGP3 3.91
WLOGP 3.16
MLOGP 3.13
ESOL Log S -3.42
ESOL Solubility (mg/ml) 0.079
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.16
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.50
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.811
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.636
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
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