CAS RN: 845823-02-1
3-CHLORO-5-FLUOROTHIOPHENOL
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.20250427 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS845823-02-1
- Purity/Analytical Methods: >99.0%
845823-02-1 / 3-chloro-5-fluorobenzenethiol
Basic Information
CAS
845823-02-1
Multi CAS
Yes
Molecular Formula
C6H4CLFS
Molecular Weight
162.610000
Exact Mass
161.970627
InChI
InChI=1S/C6H4ClFS/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
InChIKey
DTSLZRFPVMQLER-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.66
TPSA
1.0000
LogP / Solubility
WLOGP
2.77
MLOGP
2.43
XLogP3
2.8
Consensus LogP
2.67
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
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)
-1.75
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
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