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CAS 1419101-16-8 Methyl (1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetate molecular structure lightbox
CAS RN: 1419101-16-8

Methyl (1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetate

  • Product code: SSC-052591
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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 1419101-16-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1419101-16-8 / methyl 2-(1,1-dioxothian-4-yl)acetate

Standard CAS: 1419101-16-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1419101-16-8
Multi CAS
No
Molecular Formula
C8H14O4S
Molecular Weight
206.260000
Exact Mass
206.061280
SMILES
COC(=O)CC1CCS(=O)(=O)CC1
InChI
InChI=1S/C8H14O4S/c1-12-8(9)6-7-2-4-13(10,11)5-3-7/h7H,2-6H2,1H3
InChIKey
TYCVZSZJXWXEFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
48.01
TPSA
60.44

LogP / Solubility

WLOGP
0.37
MLOGP
0.33
XLogP3
0.2
Consensus LogP
0.3
Log S (ESOL)
-1.22
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-3.71

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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