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CAS 3814-20-8 4-MERCAPTOACETOPHENONE molecular structure lightbox
CAS RN: 3814-20-8

4-MERCAPTOACETOPHENONE

  • Product code: SSC-145649
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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 3814-20-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

3814-20-8 / 1-(4-sulfanylphenyl)ethanone

Standard CAS: 3814-20-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3814-20-8
Multi CAS
Yes
Molecular Formula
C8H8OS
Molecular Weight
152.220000
Exact Mass
152.029586
InChI
InChI=1S/C8H8OS/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
InChIKey
QNGBRPMOFJSFMF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.7
TPSA
17.07

LogP / Solubility

WLOGP
2.18
MLOGP
1.91
XLogP3
1.9
Consensus LogP
2
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-2.1

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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