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CAS 1198-44-3 ETHYL 4-OXO-TETRAHYDRO-3-THIOPYRANCARBOXYLATE molecular structure lightbox
CAS RN: 1198-44-3

ETHYL 4-OXO-TETRAHYDRO-3-THIOPYRANCARBOXYLATE

Product Availability

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4 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250828 100mg Out of stock Inquiry
Batchno.20250424 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
Batchno.20250210 1g Out of stock Inquiry
Batchno.20250204 250mg Out of stock Inquiry
  • Product code: SSC-020545
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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 1198-44-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1198-44-3 / ethyl 4-oxothiane-3-carboxylate

Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate | ethyl 4-oxothiane-3-carboxylate | Ethyl 4-oxo-tetrahydro-3-thiopyrancarboxylate

Standard CAS: 1198-44-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1198-44-3
Multi CAS
Yes
Molecular Formula
C8H12O3S
Molecular Weight
188.250000
Exact Mass
188.050715
SMILES
CCOC(=O)C1CSCCC1=O
InChI
InChI=1S/C8H12O3S/c1-2-11-8(10)6-5-12-4-3-7(6)9/h6H,2-5H2,1H3
InChIKey
FXADJIANKOBZGT-UHFFFAOYSA-N
Synonyms
Ethyl 4-oxotetrahydro-2H-thiopyran-3-carboxylate ethyl 4-oxothiane-3-carboxylate Ethyl 4-oxo-tetrahydro-3-thiopyrancarboxylate MFCD00040797 2H-Thiopyran-3-carboxylic acid, tetrahydro-4-oxo-, ethyl ester

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
47.07
TPSA
43.37

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
0.8
Consensus LogP
0.81
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.85
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)
-3.25

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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