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CAS 25697-55-6 3-(TRIFLUOROMETHYL)BENZYL MERCAPTAN molecular structure lightbox
CAS RN: 25697-55-6

3-(TRIFLUOROMETHYL)BENZYL MERCAPTAN

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260404 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS25697-55-6
  • Purity/Analytical Methods: >99.0%
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25697-55-6 / [3-(trifluoromethyl)phenyl]methanethiol

Standard CAS: 25697-55-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25697-55-6
Multi CAS
No
Molecular Formula
C8H7F3S
Molecular Weight
192.200000
Exact Mass
192.022056
InChI
InChI=1S/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
InChIKey
CQIQWIMXCPTQPJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.13
TPSA
1.0000

LogP / Solubility

WLOGP
3.14
MLOGP
2.76
XLogP3
3.2
Consensus LogP
3.03
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-1.67

Drug-likeness / Medicinal Chemistry

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

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