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CAS 181997-71-7 1-(2-CHLORO-3-METHYL-4-METHYLSULFANYL-PHENYL)-ETHANONE molecular structure lightbox
CAS RN: 181997-71-7

1-(2-CHLORO-3-METHYL-4-METHYLSULFANYL-PHENYL)-ETHANONE

  • Product code: SSC-082748
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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: 0.25g
  • 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 181997-71-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

181997-71-7 / 1-(2-chloro-3-methyl-4-methylsulfanylphenyl)ethanone

Standard CAS: 181997-71-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181997-71-7
Multi CAS
No
Molecular Formula
C10H11ClOS
Molecular Weight
214.710000
Exact Mass
214.021914
SMILES
CC1=C(C=CC(=C1Cl)C(=O)C)SC
InChI
InChI=1S/C10H11ClOS/c1-6-9(13-3)5-4-8(7(2)12)10(6)11/h4-5H,1-3H3
InChIKey
ZSHNSXSONOHWNB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
57.97
TPSA
17.07

LogP / Solubility

WLOGP
3.57
MLOGP
3.15
XLogP3
3.1
Consensus LogP
3.27
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly 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)
-1.49

Drug-likeness / Medicinal Chemistry

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

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