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CAS 1000342-02-8 Methyl 4-(1,1-DioxothioMorpholino)butyrate molecular structure lightbox
CAS RN: 1000342-02-8

Methyl 4-(1,1-DioxothioMorpholino)butyrate

  • Product code: SSC-000141
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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 1000342-02-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1000342-02-8 / methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate

1000342-02-8 | Methyl 4-(1,1-dioxidothiomorpholino)butanoate | Methyl 4-(1,1-Dioxothiomorpholino)butyrate

Standard CAS: 1000342-02-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000342-02-8
Multi CAS
Yes
Molecular Formula
C9H17NO4S
Molecular Weight
235.300000
Exact Mass
235.087829
SMILES
COC(=O)CCCN1CCS(=O)(=O)CC1
InChI
InChI=1S/C9H17NO4S/c1-14-9(11)3-2-4-10-5-7-15(12,13)8-6-10/h2-8H2,1H3
InChIKey
CQICLVQXIJLFDG-UHFFFAOYSA-N
Synonyms
1000342-02-8 Methyl 4-(1,1-dioxidothiomorpholino)butanoate Methyl 4-(1,1-Dioxothiomorpholino)butyrate methyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)butanoate MFCD09880001

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
56.34
TPSA
63.68

LogP / Solubility

WLOGP
-0.33
MLOGP
-0.29
XLogP3
-0.4
Consensus LogP
-0.34
Log S (ESOL)
-0.83
Class (ESOL)
Very soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
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)
-4.39

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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