Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g, 5g
- Available purity: ≥97%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 1 In Stock | Shanghai | Inquiry |
| 1g | ≥97% | 1 In Stock | Beijing | Inquiry |
| 0.1g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 0.1g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
| 0.25g | -- | 0 Out of Stock | Beijing | Inquiry |
| 0.25g | ≥97% | 0 Out of Stock | Beijing | Inquiry |
| 5g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 5g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
155861-77-1 / 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
Basic Information
CAS
155861-77-1
Multi CAS
No
Molecular Formula
C7H8O2S
Molecular Weight
156.200000
Exact Mass
156.024501
SMILES
C1COC2=CSC=C2OC1
InChI
InChI=1S/C7H8O2S/c1-2-8-6-4-10-5-7(6)9-3-1/h4-5H,1-3H2
InChIKey
WNOOCRQGKGWSJE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.43
H-bond acceptors
3
Molar refractivity
39.93
TPSA
18.46
LogP / Solubility
WLOGP
1.91
MLOGP
1.68
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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)
-2.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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