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CAS 17231-93-5 3,5-Dichloro-phenylthioaceticacid molecular structure lightbox
CAS RN: 17231-93-5

3,5-Dichloro-phenylthioaceticacid

  • Product code: SSC-075768
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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 17231-93-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

17231-93-5 / 2-(3,5-dichlorophenyl)sulfanylacetic acid

Standard CAS: 17231-93-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17231-93-5
Multi CAS
No
Molecular Formula
C8H6Cl2O2S
Molecular Weight
237.100000
Exact Mass
235.946556
SMILES
C1=C(C=C(C=C1Cl)Cl)SCC(=O)O
InChI
InChI=1S/C8H6Cl2O2S/c9-5-1-6(10)3-7(2-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
UBNOVSDQXAGDCH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.82
TPSA
37.3

LogP / Solubility

WLOGP
3.17
MLOGP
2.79
XLogP3
3.3
Consensus LogP
3.09
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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)
-1.92

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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