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CAS 1693-28-3 2-(Trifluoromethyl)thioxanthen-9-one molecular structure lightbox
CAS RN: 1693-28-3

2-(Trifluoromethyl)thioxanthen-9-one

  • Product code: SSC-073912
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 10g, 5g, 25g, 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1693-28-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g -- 2 In Stock Shenzhen Inquiry
1g ≥97% 2 In Stock Shanghai Inquiry
10g -- 1 In Stock Hong Kong Inquiry
10g ≥97% 1 In Stock Hong Kong Inquiry
5g -- 0 Out of Stock Shenzhen Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry
25g -- 0 Out of Stock Beijing Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry
100g -- 0 Out of Stock Hong Kong Inquiry
100g ≥97% 0 Out of Stock Shanghai Inquiry

1693-28-3 / 2-(trifluoromethyl)thioxanthen-9-one

Standard CAS: 1693-28-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1693-28-3
Multi CAS
No
Molecular Formula
C14H7F3OS
Molecular Weight
280.270000
Exact Mass
280.016971
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)C(F)(F)F
InChI
InChI=1S/C14H7F3OS/c15-14(16,17)8-5-6-12-10(7-8)13(18)9-3-1-2-4-11(9)19-12/h1-7H
InChIKey
NEWRXGDGZGIHIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
14
Fraction Csp3
0.07
H-bond acceptors
2
Molar refractivity
70.6
TPSA
17.07

LogP / Solubility

WLOGP
4.43
MLOGP
3.91
XLogP3
4.9
Consensus LogP
4.41
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
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)
-1.28

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (88.2%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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