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Di-1-propenyl sulfide

Odors

Receptor Interaction

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

General Information

Common Name: Di-1-propenyl sulfide
IUPAC Name: (E)-1-[(E)-prop-1-enyl]sulfanylprop-1-ene
Molecular Formula: C6H10S
SMILES: CC=CSC=CC
Inchi: 1S/C6H10S/c1-3-5-7-6-4-2/h3-6H,1-2H3/b5-3+,6-4+
Inchi Key: RJDJXOBGMMKPMH-GGWOSOGESA-N
Cas No: 33922-80-4

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 5370448
Zinc: ZINC5132893
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.21
Mass (g/mol) 114.05
Molar Refractivity 37.60
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings
TPSA 25.30
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 137.00 to 140.00
Vapor Pressure (mmHg@25.00 °C) 6.438
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 2.787
iLOGP 2.35
XLOGP3 2.32
WLOGP 2.79
MLOGP 2.35
ESOL Log S -1.88
ESOL Solubility (mg/ml) 1.51
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -2.49
Ali Solubility (mg/ml) 0.37
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -0.89
Silicos-IT Solubility (mg/ml) 14.8
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.436
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.393
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