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CAS 192805-69-9 2-Methylthio-4-trifluoroMethylbenzoic Acid Methyl Ester molecular structure lightbox
CAS RN: 192805-69-9

2-Methylthio-4-trifluoroMethylbenzoic Acid Methyl Ester

  • Product code: SSC-090171
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 192805-69-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

192805-69-9 / methyl 2-methylsulfanyl-4-(trifluoromethyl)benzoate

Standard CAS: 192805-69-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192805-69-9
Multi CAS
No
Molecular Formula
C10H9F3O2S
Molecular Weight
250.240000
Exact Mass
250.027535
SMILES
COC(=O)C1=C(C=C(C=C1)C(F)(F)F)SC
InChI
InChI=1S/C10H9F3O2S/c1-15-9(14)7-4-3-6(10(11,12)13)5-8(7)16-2/h3-5H,1-2H3
InChIKey
GCTSLTMJLUIOGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
54.56
TPSA
26.3

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
3.2
Consensus LogP
3.08
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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)
-1.96

Drug-likeness / Medicinal Chemistry

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

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