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1,6-Hexanedithiol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 1,6-Hexanedithiol
IUPAC Name: hexane-1,6-dithiol
Molecular Formula: C6H14S2
SMILES: C(CCCS)CCS
Inchi: nChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
Inchi Key: SRZXCOWFGPICGA-UHFFFAOYSA-N
Cas No: 1191-43-1

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 14491
Zinc: ZINC3860476
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.31
Mass (g/mol) 150.054
Molar Refractivity 46.81
Net Charge
HBD
HBA 0
Rt Bonds 5
Rings
TPSA 77.60
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -21
Boiling Point (°C@760.00mm Hg) 242.00 to 243.00
Vapor Pressure (mmHg@25.00 °C) 0.051
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.406
iLOGP 2.21
XLOGP3 2.23
WLOGP 2.41
MLOGP 2.60
ESOL Log S -1.85
ESOL Solubility (mg/ml) 2.14
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -3.49
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.51
Silicos-IT Solubility (mg/ml) 0.46
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.035
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.937
Carcinogenicity (Binary) 0
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