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CAS 145166-15-0 (S)-1-BROMO-4-(METHYLSULFINYL)BENZENE molecular structure lightbox
CAS RN: 145166-15-0

(S)-1-BROMO-4-(METHYLSULFINYL)BENZENE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251111 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS145166-15-0
  • Purity/Analytical Methods: >99.0%
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145166-15-0 / 1-bromo-4-[(S)-methylsulfinyl]benzene

Standard CAS: 145166-15-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
145166-15-0
Multi CAS
No
Molecular Formula
C7H7BrOS
Molecular Weight
219.100000
Exact Mass
217.940100
SMILES
C[S@](=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C7H7BrOS/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,1H3/t10-/m0/s1
InChIKey
MPOPDYTWAYBUOD-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.47
TPSA
17.07

LogP / Solubility

WLOGP
2.19
MLOGP
1.93
XLogP3
1.7
Consensus LogP
1.94
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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