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CAS 72886-42-1 Methyl 3-Mercaptobenzoate molecular structure lightbox
CAS RN: 72886-42-1

Methyl 3-Mercaptobenzoate

  • Product code: SSC-182363
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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, 1g, 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 72886-42-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

72886-42-1 / methyl 3-sulfanylbenzoate

Standard CAS: 72886-42-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72886-42-1
Multi CAS
No
Molecular Formula
C8H8O2S
Molecular Weight
168.210000
Exact Mass
168.024501
InChI
InChI=1S/C8H8O2S/c1-10-8(9)6-3-2-4-7(11)5-6/h2-5,11H,1H3
InChIKey
SRGOMBXXNIVIPR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.03
TPSA
26.3

LogP / Solubility

WLOGP
1.76
MLOGP
1.55
XLogP3
2.4
Consensus LogP
1.9
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.5

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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