CAS RN: 709-96-6
2-METHYL-4-(TRIFLUOROMETHYLTHIO)PHENOL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250110 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS709-96-6
- Purity/Analytical Methods: >99.0%
709-96-6 / 2-methyl-4-(trifluoromethylsulfanyl)phenol
Basic Information
CAS
709-96-6
Multi CAS
No
Molecular Formula
C8F3H7OS
Molecular Weight
208.200000
Exact Mass
208.016971
InChI
InChI=1S/C8H7F3OS/c1-5-4-6(2-3-7(5)12)13-8(9,10)11/h2-4,12H,1H3
InChIKey
PCFLBUCOJDWVDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.76
TPSA
20.23
LogP / Solubility
WLOGP
3.31
MLOGP
2.92
XLogP3
3.1
Consensus LogP
3.11
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
