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: 100g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
135-00-2 / phenyl(thiophen-2-yl)methanone
Basic Information
CAS
135-00-2
Multi CAS
No
Molecular Formula
C11H8OS
Molecular Weight
188.250000
Exact Mass
188.029586
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=CS2
InChI
InChI=1S/C11H8OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8H
InChIKey
DWYFUJJWTRPARQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
54.19
TPSA
17.07
LogP / Solubility
WLOGP
2.98
MLOGP
2.62
XLogP3
2.9
Consensus LogP
2.83
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
