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CAS 401567-22-4 6-(Trifluoromethyl)-2(3H)-benzothiazolethione molecular structure lightbox
CAS RN: 401567-22-4

6-(Trifluoromethyl)-2(3H)-benzothiazolethione

  • Product code: SSC-148170
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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: ＞97%
  • 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 401567-22-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

401567-22-4 / 6-(trifluoromethyl)-3H-1,3-benzothiazole-2-thione

Standard CAS: 401567-22-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
401567-22-4
Multi CAS
No
Molecular Formula
C8F3H4NS2
Molecular Weight
235.300000
Exact Mass
234.973726
InChI
InChI=1S/C8H4F3NS2/c9-8(10,11)4-1-2-5-6(3-4)14-7(13)12-5/h1-3H,(H,12,13)
InChIKey
KLHQGPJEYJAFOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.01
TPSA
15.79

LogP / Solubility

WLOGP
3.98
MLOGP
3.5
XLogP3
3.3
Consensus LogP
3.59
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.33

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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