CAS RN: 1597209-11-4
2-Phenyl-1-(thiophen-3-yl)butan-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.20250619 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1597209-11-4
- Purity/Analytical Methods: >99.0%
1597209-11-4 / 2-phenyl-1-thiophen-3-ylbutan-1-one
Basic Information
CAS
1597209-11-4
Multi CAS
No
Molecular Formula
C14H14OS
Molecular Weight
230.330000
Exact Mass
230.076536
SMILES
CCC(C1=CC=CC=C1)C(=O)C2=CSC=C2
InChI
InChI=1S/C14H14OS/c1-2-13(11-6-4-3-5-7-11)14(15)12-8-9-16-10-12/h3-10,13H,2H2,1H3
InChIKey
QRLDBBYKEFNMQP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
68.12
TPSA
17.07
LogP / Solubility
WLOGP
4.12
MLOGP
3.63
XLogP3
3.8
Consensus LogP
3.85
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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