![CAS 168279-57-0 3-(methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/168279-57-0.gif)
CAS RN: 168279-57-0
3-(methylthio)-6,7-dihydrobenzo[c]thiophen-4(5H)-one
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-073363
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 | Shanghai | Inquiry |
168279-57-0 / 3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophen-4-one
Basic Information
CAS
168279-57-0
Multi CAS
No
Molecular Formula
C9H10OS2
Molecular Weight
198.300000
Exact Mass
198.017307
SMILES
CSC1=C2C(=CS1)CCCC2=O
InChI
InChI=1S/C9H10OS2/c1-11-9-8-6(5-12-9)3-2-4-7(8)10/h5H,2-4H2,1H3
InChIKey
HXBFYPGUFUUNLO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.37
TPSA
17.07
LogP / Solubility
WLOGP
2.99
MLOGP
2.63
XLogP3
2.5
Consensus LogP
2.71
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.34
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
3,5-Dimethoxy-3′-hydroxybibenzyl
- CAS RN: 168281-05-8
- Product Code: starshine_CAS168281-05-8
- Purity/Analytical method: >99.0%
-
(1R,2R,3S,5R)-3-Amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
- CAS RN: 168286-10-0
- Product Code: starshine_CAS168286-10-0
- Purity/Analytical method: >99.0%
-
C-Veratroylglycol
- CAS RN: 168293-10-5
- Product Code: starshine_CAS168293-10-5
- Purity/Analytical method: >99.0%
-
3-O-Acetyl-16alpha-hydroxytrametenolic acid
- CAS RN: 168293-13-8
- Product Code: starshine_CAS168293-13-8
- Purity/Analytical method: >99.0%
-
3-O-Acetyl-16α-hydroxydehydrotrametenolic acid
- CAS RN: 168293-14-9
- Product Code: starshine_CAS168293-14-9
- Purity/Analytical method: >99.0%
-
![CAS 168286-10-0 (1R,2R,3S,5R)-3-Amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/168286-10-0.gif)
