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CAS 20291-99-0 tert-Butyl 2-mercaptoacetate molecular structure lightbox
CAS RN: 20291-99-0

tert-Butyl 2-mercaptoacetate

  • Product code: SSC-095546
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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 20291-99-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

20291-99-0 / tert-butyl 2-sulfanylacetate

Standard CAS: 20291-99-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
20291-99-0
Multi CAS
No
Molecular Formula
C6H12O2S
Molecular Weight
148.230000
Exact Mass
148.055801
SMILES
CC(C)(C)OC(=O)CS
InChI
InChI=1S/C6H12O2S/c1-6(2,3)8-5(7)4-9/h9H,4H2,1-3H3
InChIKey
YXIMCNGUIIEJMO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.7
TPSA
26.3

LogP / Solubility

WLOGP
1.26
MLOGP
1.1
XLogP3
1.4
Consensus LogP
1.25
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.79
Class (SILICOS-IT)
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)
-2.73

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

Safety & Transport

Pictogram(s)
Flammable Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501

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