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CAS 1394291-28-1 6-Bromo-2,3-difluorothioanisole molecular structure lightbox
CAS RN: 1394291-28-1

6-Bromo-2,3-difluorothioanisole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250523 1g / 5g Out of stock 3-5 business days Inquiry
  • Product code: starshine_CAS1394291-28-1
  • Purity/Analytical Methods: >99.0%
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1394291-28-1 / 1-bromo-3,4-difluoro-2-methylsulfanylbenzene

Standard CAS: 1394291-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394291-28-1
Multi CAS
No
Molecular Formula
C7H5BrF2S
Molecular Weight
239.080000
Exact Mass
237.926340
SMILES
CSC1=C(C=CC(=C1F)F)Br
InChI
InChI=1S/C7H5BrF2S/c1-11-7-4(8)2-3-5(9)6(7)10/h2-3H,1H3
InChIKey
JQURTEAYWXFNQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
45.84
TPSA
25.3000

LogP / Solubility

WLOGP
3.45
MLOGP
3.04
XLogP3
3.3
Consensus LogP
3.26
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.2
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)
-1.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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