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CAS 1226-46-6 Thiomichler’s Ketone [Sensitive spectrophotometric reagent for Au, Ag, Hg and Pd, use for the determination of residual chlorine] molecular structure lightbox
CAS RN: 1226-46-6

Thiomichler’s Ketone [Sensitive spectrophotometric reagent for Au, Ag, Hg and Pd, use for the determination of residual chlorine]

  • Product code: SSC-025620
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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 1226-46-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1226-46-6 / bis[4-(dimethylamino)phenyl]methanethione

Standard CAS: 1226-46-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1226-46-6
Multi CAS
No
Molecular Formula
C17H20N2S
Molecular Weight
284.400000
Exact Mass
284.134720
SMILES
CN(C)C1=CC=C(C=C1)C(=S)C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C17H20N2S/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3
InChIKey
KFUJUTFTRXYQMG-UHFFFAOYSA-N

Physical Properties

Physical Description
Violet crystalline solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
92.34
TPSA
6.48

LogP / Solubility

WLOGP
3.58
MLOGP
3.16
XLogP3
4.5
Consensus LogP
3.75
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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