![CAS 16587-41-0 3,7-Dimethylbenzo[b]thiophene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/16587-41-0.gif)
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 | Shenzhen | Inquiry |
16587-41-0 / 3,7-dimethyl-1-benzothiophene
Basic Information
CAS
16587-41-0
Multi CAS
No
Molecular Formula
C10H10S
Molecular Weight
162.250000
Exact Mass
162.050321
SMILES
CC1=C2C(=CC=C1)C(=CS2)C
InChI
InChI=1S/C10H10S/c1-7-4-3-5-9-8(2)6-11-10(7)9/h3-6H,1-2H3
InChIKey
YFVIULBUVVXJQI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.2
H-bond acceptors
1
Molar refractivity
51.3
TPSA
28.2000
LogP / Solubility
WLOGP
3.52
MLOGP
3.09
XLogP3
3.7
Consensus LogP
3.44
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
