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CAS 1394291-36-1 3-Bromo-5-chloro-thioanisole molecular structure lightbox
CAS RN: 1394291-36-1

3-Bromo-5-chloro-thioanisole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260521 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1394291-36-1
  • Purity/Analytical Methods: >99.0%
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1394291-36-1 / 1-bromo-3-chloro-5-methylsulfanylbenzene

Standard CAS: 1394291-36-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394291-36-1
Multi CAS
No
Molecular Formula
C7H6BrClS
Molecular Weight
237.550000
Exact Mass
235.906210
SMILES
CSC1=CC(=CC(=C1)Br)Cl
InChI
InChI=1S/C7H6BrClS/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
InChIKey
CCMUSMZCVAPTEC-UHFFFAOYSA-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
50.93
TPSA
25.3000

LogP / Solubility

WLOGP
3.82
MLOGP
3.37
XLogP3
3.8
Consensus LogP
3.66
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45

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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