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CAS 27431-40-9 3-Methoxybutyl 3-Mercaptopropionate molecular structure lightbox
CAS RN: 27431-40-9

3-Methoxybutyl 3-Mercaptopropionate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260428 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-126758
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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: 25g
  • 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 27431-40-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥97% 0 Out of Stock Hong Kong Inquiry

27431-40-9 / 3-methoxybutyl 3-sulfanylpropanoate

Standard CAS: 27431-40-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27431-40-9
Multi CAS
No
Molecular Formula
C8H16O3S
Molecular Weight
192.280000
Exact Mass
192.082016
SMILES
CC(CCOC(=O)CCS)OC
InChI
InChI=1S/C8H16O3S/c1-7(10-2)3-5-11-8(9)4-6-12/h7,12H,3-6H2,1-2H3
InChIKey
APWBGRBFKMJPLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.52
TPSA
35.53

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1
Consensus LogP
1.13
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-2.06
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-2.99

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
2

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