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CAS 114326-10-2 Ethanethioic acid, S-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl] ester (9CI) molecular structure lightbox
CAS RN: 114326-10-2

Ethanethioic acid, S-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl] ester (9CI)

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251119 100mg In stock Shanghai Inquiry
Batchno.20260122 1g In stock Shanghai Inquiry
Batchno.20250707 250mg In stock Shanghai Inquiry
  • Product code: SSC-014152
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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: ≥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 114326-10-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

114326-10-2 / S-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] ethanethioate

N-Boc-S-Acetyl-cysteamine | S-(2-((tert-Butoxycarbonyl)amino)ethyl) ethanethioate | S-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] ethanethioate

Standard CAS: 114326-10-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114326-10-2
Multi CAS
No
Molecular Formula
C9H17NO3S
Molecular Weight
219.300000
Exact Mass
219.092915
SMILES
CC(=O)SCCNC(=O)OC(C)(C)C
InChI
InChI=1S/C9H17NO3S/c1-7(11)14-6-5-10-8(12)13-9(2,3)4/h5-6H2,1-4H3,(H,10,12)
InChIKey
SYLBKLDSMWKIJJ-UHFFFAOYSA-N
Synonyms
N-Boc-S-Acetyl-cysteamine S-(2-((tert-Butoxycarbonyl)amino)ethyl) ethanethioate S-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] ethanethioate Ethanethioic acid, S-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl] ester MFCD13195020

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.78
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.38
TPSA
55.4

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
1.4
Consensus LogP
1.59
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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