CAS RN: 18979-80-1
Phenol, 4-(propylthio)-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250906 | 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS18979-80-1
- Purity/Analytical Methods: >99.0%
18979-80-1 / 4-propylsulfanylphenol
Basic Information
CAS
18979-80-1
Multi CAS
No
Molecular Formula
C9H12OS
Molecular Weight
168.260000
Exact Mass
168.060886
SMILES
CCCSC1=CC=C(C=C1)O
InChI
InChI=1S/C9H12OS/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6,10H,2,7H2,1H3
InChIKey
SPWHEQZSUUTOHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.12
TPSA
20.23
LogP / Solubility
WLOGP
2.89
MLOGP
2.54
XLogP3
3
Consensus LogP
2.81
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly 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)
-1.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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