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CAS RN: 18184-69-5
1-Bromo-3-(ethylsulfanyl)benzene
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS18184-69-5
- Purity/Analytical Methods: >99.0%
18184-69-5 / 1-bromo-3-ethylsulfanylbenzene
Basic Information
CAS
18184-69-5
Multi CAS
No
Molecular Formula
C8H9BrS
Molecular Weight
217.130000
Exact Mass
215.960830
SMILES
CCSC1=CC(=CC=C1)Br
InChI
InChI=1S/C8H9BrS/c1-2-10-8-5-3-4-7(9)6-8/h3-6H,2H2,1H3
InChIKey
DYKHQTGFDPTFQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
50.54
TPSA
25.3000
LogP / Solubility
WLOGP
3.56
MLOGP
3.14
XLogP3
3.5
Consensus LogP
3.4
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.27
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)
-1.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, and P501
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