CAS RN: 1204234-94-5
2-Bromo-5-trifluoromethylsulfanyl-pyridine
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1204234-94-5
- Purity/Analytical Methods: >99.0%
1204234-94-5 / 2-bromo-5-(trifluoromethylsulfanyl)pyridine
2-Bromo-5-(trifluoromethylthio)pyridine | 2-Bromo-5-[(trifluoromethyl)sulfanyl]pyridine | 2-bromo-5-(trifluoromethylsulfanyl)pyridine
Basic Information
CAS
1204234-94-5
Multi CAS
Yes
Molecular Formula
C6H3BrF3NS
Molecular Weight
258.060000
Exact Mass
256.912170
SMILES
C1=CC(=NC=C1SC(F)(F)F)Br
InChI
InChI=1S/C6H3BrF3NS/c7-5-2-1-4(3-11-5)12-6(8,9)10/h1-3H
InChIKey
QVZNGQVAAFSENY-UHFFFAOYSA-N
Synonyms
2-Bromo-5-(trifluoromethylthio)pyridine
2-Bromo-5-[(trifluoromethyl)sulfanyl]pyridine
2-bromo-5-(trifluoromethylsulfanyl)pyridine
MFCD23382155
SCHEMBL30775984
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.85
TPSA
12.89
LogP / Solubility
WLOGP
3.46
MLOGP
3.05
XLogP3
3.6
Consensus LogP
3.37
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
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)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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