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CAS 3996-38-1 2-(3-chlorophenylthio)acetic acid molecular structure lightbox
CAS RN: 3996-38-1

2-(3-chlorophenylthio)acetic acid

  • Product code: SSC-147796
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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 3996-38-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

3996-38-1 / 2-(3-chlorophenyl)sulfanylacetic acid

Standard CAS: 3996-38-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3996-38-1
Multi CAS
No
Molecular Formula
C8H7CLO2S
Molecular Weight
202.660000
Exact Mass
201.985528
InChI
InChI=1S/C8H7ClO2S/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
QMOKVFCLFRLSTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.81
TPSA
37.3

LogP / Solubility

WLOGP
2.52
MLOGP
2.22
XLogP3
2.5
Consensus LogP
2.41
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly 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)
-2.17

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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