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

1-Propanethiol

Odors

Receptor Interaction

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

Odor Profile

Strength: very high

General Information

Common Name: 1-Propanethiol
IUPAC Name: propane-1-thiol
Molecular Formula: C3H8S
SMILES: CCCS
Inchi: 1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
Inchi Key: SUVIGLJNEAMWEG-UHFFFAOYSA-N
Cas No: 107-03-9

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: 7848
Zinc: ZINC897490
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 76.16
Mass (g/mol) 76.035
Molar Refractivity 24.46
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -113.00 to -111.00
Boiling Point (°C@760.00mm Hg) 67.00 to 68.00
Vapor Pressure (mmHg@25.00 °C) 155.584
Vapor Density (Air =1) 2.54
Fraction Csp3 1.00
LogP 1.326
iLOGP 1.63
XLOGP3 1.81
WLOGP 1.33
MLOGP 1.36
ESOL Log S -1.39
ESOL Solubility (mg/ml) 3.13
ESOL Solubility (mol/l) 0.041
ESOL Class: esol_class Very soluble
Ali Log S -2.24
Ali Solubility (mg/ml) 0.43
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.06
Silicos-IT Solubility (mg/ml) 6.66
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.48
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.789
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.624
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