CAS RN: 6262-87-9
2-Isopropylbenzenethiol
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.20260218 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: ICTI0857
- Purity/Analytical Methods: >95.0%(GC)(T)
6262-87-9 / 2-propan-2-ylbenzenethiol
Basic Information
CAS
6262-87-9
Multi CAS
Yes
Molecular Formula
C9H12S
Molecular Weight
152.260000
Exact Mass
152.065972
InChI
InChI=1S/C9H12S/c1-7(2)8-5-3-4-6-9(8)10/h3-7,10H,1-2H3
InChIKey
QEDRUXIMTJVXFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.78
TPSA
1.0000
LogP / Solubility
WLOGP
3.1
MLOGP
2.72
XLogP3
3.4
Consensus LogP
3.07
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
