3-Methyl-2-butene-1-thiol

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: high

General Information

Common Name: 3-Methyl-2-butene-1-thiol
IUPAC Name: 3-methylbut-2-ene-1-thiol
Molecular Formula: C5H10S
SMILES: CC(=CCS)C
Inchi: 1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
Inchi Key: GYDPOKGOQFTYGW-UHFFFAOYSA-N
Cas No: 5287-45-6

Functional Group

Alkene
Thiols

Drug Likeness

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

Cross References

PubChem: 146586
Zinc: ZINC5138189
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.20
Mass (g/mol) 102.05
Molar Refractivity 33.60
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings
TPSA 38.80
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 128.00 to 135.00
Vapor Pressure (mmHg@25.00 °C) 14.359
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 1.882
iLOGP 2.00
XLOGP3 2.01
WLOGP 1.88
MLOGP 2.08
ESOL Log S -1.67
ESOL Solubility (mg/ml) 2.17
ESOL Solubility (mol/l) 0.021
ESOL Class: esol_class Very soluble
Ali Log S -2.45
Ali Solubility (mg/ml) 0.36
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.18
Silicos-IT Solubility (mg/ml) 6.69
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.383
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.261
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