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

2-(Methylthio)ethanol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-(Methylthio)ethanol
IUPAC Name: 2-methylsulfanylethanol
Molecular Formula: C3H8OS
SMILES: CSCCO
Inchi: 1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3
Inchi Key: WBBPRCNXBQTYLF-UHFFFAOYSA-N
Cas No: 5271-38-5

Functional Group

Alcohols
Sulfides

Drug Likeness

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

Cross References

PubChem: 78925
Zinc: ZINC1577077
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 92.16
Mass (g/mol) 92.03
Molar Refractivity 25.29
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 45.53
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 169.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 0.483
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.342
iLOGP 1.25
XLOGP3 0.19
WLOGP 0.34
MLOGP 0.29
ESOL Log S -0.40
ESOL Solubility (mg/ml) 36.8
ESOL Solubility (mol/l) 0.399
ESOL Class: esol_class Very soluble
Ali Log S -0.70
Ali Solubility (mg/ml) 18.2
Ali Solubility (mol/l) 0.2
Ali Class Very soluble
Silicos-IT LogSw -0.52
Silicos-IT Solubility (mg/ml) 27.9
Silicos-IT Solubility (mol/l) 0.3
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.564
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.836
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