CAS RN: 1672661-79-8
4-fluoro-7-mercapto-2,3-dihydro-1H-inden-1-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.20250525 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1672661-79-8
- Purity/Analytical Methods: >99.0%
1672661-79-8 / 4-fluoro-7-sulfanyl-2,3-dihydroinden-1-one
Basic Information
CAS
1672661-79-8
Multi CAS
No
Molecular Formula
C9H7FOS
Molecular Weight
182.220000
Exact Mass
182.020164
SMILES
C1CC(=O)C2=C(C=CC(=C21)F)S
InChI
InChI=1S/C9H7FOS/c10-6-2-4-8(12)9-5(6)1-3-7(9)11/h2,4,12H,1,3H2
InChIKey
PWDOMZGBJVKAAL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.3
TPSA
17.07
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
1.9
Consensus LogP
2.04
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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