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

3-Mercaptohexyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Mercaptohexyl acetate
IUPAC Name: 3-sulfanylhexyl acetate
Molecular Formula: C5H8O2
SMILES: CCCC(CCOC(=O)C)S
Inchi: 1S/C8H16O2S/c1-3-4-8(11)5-6-10-7(2)9/h8,11H,3-6H2,1-2H3
Inchi Key: JUCARGIKESIVLB-UHFFFAOYSA-N
Cas No: 136954-20-6

Functional Group

Alcohols
Esters
Thiols

Drug Likeness

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

Cross References

PubChem: 518810
Zinc: ZINC14589056
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.12
Mass (g/mol) 176.087
Molar Refractivity 27.45
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings
TPSA 37.30
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 186.00 
Vapor Pressure (mmHg@25.00 °C) 0.049
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.038
iLOGP 1.35
XLOGP3 0.62
WLOGP 1.04
MLOGP -0.02
ESOL Log S -0.79
ESOL Solubility (mg/ml) 16.4
ESOL Solubility (mol/l) 0.164
ESOL Class: esol_class Very soluble
Ali Log S -0.98
Ali Solubility (mg/ml) 10.5
Ali Solubility (mol/l) 0.11
Ali Class Very soluble
Silicos-IT LogSw -0.04
Silicos-IT Solubility (mg/ml) 91.5
Silicos-IT Solubility (mol/l) 0.91
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.595
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.244
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