CAS RN: 138485-82-2
6-(METHYLTHIO)-1-INDANONE 96
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.20250721 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS138485-82-2
- Purity/Analytical Methods: >99.0%
138485-82-2 / 6-methylsulfanyl-2,3-dihydroinden-1-one
Basic Information
CAS
138485-82-2
Multi CAS
No
Molecular Formula
C10H10OS
Molecular Weight
178.250000
Exact Mass
178.045236
SMILES
CSC1=CC2=C(CCC2=O)C=C1
InChI
InChI=1S/C10H10OS/c1-12-8-4-2-7-3-5-10(11)9(7)6-8/h2,4,6H,3,5H2,1H3
InChIKey
NHJZHQRRHNSFCH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.87
TPSA
17.07
LogP / Solubility
WLOGP
2.54
MLOGP
2.23
XLogP3
2.2
Consensus LogP
2.32
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
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