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

4-Methyl-1,3-dithiolane

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Methyl-1,3-dithiolane
IUPAC Name: 4-methyl-1,3-dithiolane
Molecular Formula: C4H8S2
SMILES: CC1CSCS1
Inchi: 1S/C4H8S2/c1-4-2-5-3-6-4/h4H,2-3H2,1H3
Inchi Key: RCAGLIUGQCZIDE-UHFFFAOYSA-N
Cas No: 50363-43-4

Functional Group

S-compounds

Drug Likeness

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

Cross References

PubChem: 39655
Zinc: ZINC2005765
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.24
Mass (g/mol) 120.007
Molar Refractivity 34.41
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 50.60
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 174.00 to 175.00
Vapor Pressure (mmHg@25.00 °C) 1.578
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.812
iLOGP 1.74
XLOGP3 1.83
WLOGP 1.81
MLOGP 1.42
ESOL Log S -1.74
ESOL Solubility (mg/ml) 2.2
ESOL Solubility (mol/l) 0.018
ESOL Class: esol_class Very soluble
Ali Log S -2.51
Ali Solubility (mg/ml) 0.37
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.04
Silicos-IT Solubility (mg/ml) 11
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.633
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.144
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
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