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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
133113-76-5 / 2-dimethoxyphosphoryl-1,3-dithiole
Basic Information
CAS
133113-76-5
Multi CAS
No
Molecular Formula
C5H9O3PS2
Molecular Weight
212.200000
Exact Mass
211.973073
SMILES
COP(=O)(C1SC=CS1)OC
InChI
InChI=1S/C5H9O3PS2/c1-7-9(6,8-2)5-10-3-4-11-5/h3-5H,1-2H3
InChIKey
ZQRMTDYBPMYORJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
49.73
TPSA
35.53
LogP / Solubility
WLOGP
2.71
MLOGP
2.38
XLogP3
0.8
Consensus LogP
1.96
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.09
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
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- CAS RN: 88568-95-0
- Product Code: SSC-199663
