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CAS 89581-82-8 2-ACETYL-3-CHLOROTHIOPHENE molecular structure lightbox
CAS RN: 89581-82-8

2-ACETYL-3-CHLOROTHIOPHENE

  • Product code: SSC-201585
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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 89581-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

89581-82-8 / 1-(3-chlorothiophen-2-yl)ethanone

Standard CAS: 89581-82-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
89581-82-8
Multi CAS
No
Molecular Formula
C6H5CLOS
Molecular Weight
160.620000
Exact Mass
159.974964
InChI
InChI=1S/C6H5ClOS/c1-4(8)6-5(7)2-3-9-6/h2-3H,1H3
InChIKey
GVVITKMOMFXUKN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
39.33
TPSA
17.07

LogP / Solubility

WLOGP
2.6
MLOGP
2.29
XLogP3
2.2
Consensus LogP
2.36
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
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)
-1.85

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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