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2,3,5-Trithiahexane

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,3,5-Trithiahexane
IUPAC Name: (methyldisulfanyl)-methylsulfanylmethane
Molecular Formula: C3H8S3
SMILES: CSCSSC
Inchi: 1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3
Inchi Key: MYIOBINSHMEDEY-UHFFFAOYSA-N
Cas No: 42474-44-2

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 93236
Zinc: ZINC1658755
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.29
Mass (g/mol) 139.979
Molar Refractivity 39.31
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 75.90
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 182.00 to 183.00
Vapor Pressure (mmHg@25.00 °C) 1.12
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.318
iLOGP 1.93
XLOGP3 1.66
WLOGP 2.32
MLOGP 1.36
ESOL Log S -1.56
ESOL Solubility (mg/ml) 3.89
ESOL Solubility (mol/l) 0.028
ESOL Class: esol_class Very soluble
Ali Log S -2.87
Ali Solubility (mg/ml) 0.19
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.36
Silicos-IT Solubility (mg/ml) 6.07
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.373
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.544
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
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