CAS RN: 1518-75-8
3-Propylthiophene
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTP1128
- Purity/Analytical Methods: >97.0%(GC)
1518-75-8 / 3-propylthiophene
Basic Information
CAS
1518-75-8
Multi CAS
No
Molecular Formula
C7H10S
Molecular Weight
126.220000
Exact Mass
126.050321
SMILES
CCCC1=CSC=C1
InChI
InChI=1S/C7H10S/c1-2-3-7-4-5-8-6-7/h4-6H,2-3H2,1H3
InChIKey
QZNFRMXKQCIPQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
38.31
TPSA
28.2000
LogP / Solubility
WLOGP
2.7
MLOGP
2.37
XLogP3
3.4
Consensus LogP
2.82
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.96
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
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