![CAS 132787-93-0 3-[(4-CHLOROPHENYL)THIO]PENTANE-2,4-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/132787-93-0.gif)
CAS RN: 132787-93-0
3-[(4-CHLOROPHENYL)THIO]PENTANE-2,4-DIONE
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251103 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS132787-93-0
- Purity/Analytical Methods: >99.0%
132787-93-0 / 3-(4-chlorophenyl)sulfanylpentane-2,4-dione
Basic Information
CAS
132787-93-0
Multi CAS
No
Molecular Formula
C11H11ClO2S
Molecular Weight
242.720000
Exact Mass
242.016829
SMILES
CC(=O)C(C(=O)C)SC1=CC=C(C=C1)Cl
InChI
InChI=1S/C11H11ClO2S/c1-7(13)11(8(2)14)15-10-5-3-9(12)4-6-10/h3-6,11H,1-2H3
InChIKey
GJLNLPQGSJDWOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
62.46
TPSA
34.14
LogP / Solubility
WLOGP
2.98
MLOGP
2.63
XLogP3
2.8
Consensus LogP
2.8
Log S (ESOL)
-3.25
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-2.09
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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