![CAS 148719-91-9 4H-Thieno[2,3-b]thiopyran-4-one,5,6-dihydro-6-methyl-, 7,7-dioxide, (6S) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/148719-91-9.gif)
CAS RN: 148719-91-9
4H-Thieno[2,3-b]thiopyran-4-one,5,6-dihydro-6-methyl-, 7,7-dioxide, (6S)
- Product code: SSC-058923
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
148719-91-9 / (6S)-6-methyl-7,7-dioxo-5,6-dihydrothieno[2,3-b]thiopyran-4-one
Basic Information
CAS
148719-91-9
Multi CAS
No
Molecular Formula
C8H8O3S2
Molecular Weight
216.300000
Exact Mass
215.991486
SMILES
C[C@H]1CC(=O)C2=C(S1(=O)=O)SC=C2
InChI
InChI=1S/C8H8O3S2/c1-5-4-7(9)6-2-3-12-8(6)13(5,10)11/h2-3,5H,4H2,1H3/t5-/m0/s1
InChIKey
LQUUXMUPBQBKHA-YFKPBYRVSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.38
H-bond acceptors
4
Molar refractivity
49.91
TPSA
51.21
LogP / Solubility
WLOGP
1.5
MLOGP
1.32
XLogP3
1.1
Consensus LogP
1.31
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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