CAS RN: 129644-70-8
2,3-DIMETHYL-4-(TRIFLUOROMETHYLTHIO)PHENOL
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251105 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS129644-70-8
- Purity/Analytical Methods: >99.0%
129644-70-8 / 2,3-dimethyl-4-(trifluoromethylsulfanyl)phenol
Basic Information
CAS
129644-70-8
Multi CAS
No
Molecular Formula
C9H9F3OS
Molecular Weight
222.230000
Exact Mass
222.032621
SMILES
CC1=C(C=CC(=C1C)SC(F)(F)F)O
InChI
InChI=1S/C9H9F3OS/c1-5-6(2)8(4-3-7(5)13)14-9(10,11)12/h3-4,13H,1-2H3
InChIKey
AWSUDEIARBMXTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.49
TPSA
20.23
LogP / Solubility
WLOGP
3.62
MLOGP
3.19
XLogP3
3.3
Consensus LogP
3.37
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly 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)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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