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CAS 3111-52-2 Potassium benzenethiolate molecular structure lightbox
CAS RN: 3111-52-2

Potassium benzenethiolate

  • Product code: SSC-136365
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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: 5g
  • 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 3111-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 0 Out of Stock Shanghai Inquiry

3111-52-2 / potassium benzenethiolate

Standard CAS: 3111-52-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3111-52-2
Multi CAS
Yes
Molecular Formula
C6H5KS
Molecular Weight
148.270000
Exact Mass
147.974903
InChI
InChI=1S/C6H6S.K/c7-6-4-2-1-3-5-6;/h1-5,7H;/q;+1/p-1
InChIKey
OALPPYUMFWGHEK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
32.07
TPSA
1.0000

LogP / Solubility

WLOGP
-1.4
MLOGP
-1.24
XLogP3
-1.4
Consensus LogP
-1.35
Log S (ESOL)
-0.43
Class (ESOL)
Very soluble
Log S (Ali)
0.24
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.54
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.62

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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