CAS RN: 21609-70-1
2,3,4,5-tetrahydro-1-benzothiepin-5-one
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260205 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS21609-70-1
- Purity/Analytical Methods: >99.0%
21609-70-1 / 3,4-dihydro-2H-1-benzothiepin-5-one
Basic Information
CAS
21609-70-1
Multi CAS
No
Molecular Formula
C10H10OS
Molecular Weight
178.250000
Exact Mass
178.045236
SMILES
C1CC(=O)C2=CC=CC=C2SC1
InChI
InChI=1S/C10H10OS/c11-9-5-3-7-12-10-6-2-1-4-8(9)10/h1-2,4,6H,3,5,7H2
InChIKey
WKSQUBWTMSEHDF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
H-bond acceptors
2
Molar refractivity
50.73
TPSA
17.07
LogP / Solubility
WLOGP
2.76
MLOGP
2.42
XLogP3
2.3
Consensus LogP
2.49
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.11
Class (SILICOS-IT)
Poorly 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)
-1.85
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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