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Methanethiol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: very high
Threshold: 0.0021 ppm
Evidences:

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

General Information

Common Name: Methanethiol
IUPAC Name: methanethiol
Molecular Formula: CH4S
SMILES: CS
Inchi: 1S/CH4S/c1-2/h2H,1H3
Inchi Key: LSDPWZHWYPCBBB-UHFFFAOYSA-N
Cas No: 74-93-1

Functional Group

Thiols

Drug Likeness

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

Cross References

PubChem: 878
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 48.11
Mass (g/mol) 48.003
Molar Refractivity 14.85
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 38.80
Hetero Atoms
Heavy Atoms 2
Aromatic Heavy Atoms 0
Melting Point (°C) -123.00 to -121.00
Boiling Point (°C@760.00mm Hg) 5.90 to 6.00
Vapor Pressure (mmHg@25.00 °C) 1901.06604
Vapor Density (Air =1) 1.66
Fraction Csp3 1.00
LogP
iLOGP 1.13
XLOGP3 0.51
WLOGP 0.55
MLOGP 0.20
ESOL Log S -0.46
ESOL Solubility (mg/ml) 16.7
ESOL Solubility (mol/l) 0.347
ESOL Class: esol_class Very soluble
Ali Log S -0.90
Ali Solubility (mg/ml) 6.12
Ali Solubility (mol/l) 0.13
Ali Class Very soluble
Silicos-IT LogSw -0.16
Silicos-IT Solubility (mg/ml) 33.3
Silicos-IT Solubility (mol/l) 0.69
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.206
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.613
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