CAS RN: 68837-61-6
S,S-Diphenylsulfilimine Monohydrate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-178510
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
68837-61-6 / imino(diphenyl)-lambda4-sulfane;hydrate
Basic Information
CAS
68837-61-6
Multi CAS
Yes
Molecular Formula
C12H13NOS
Molecular Weight
219.300000
Exact Mass
219.071785
InChI
InChI=1S/C12H11NS.H2O/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13H;1H2
InChIKey
YLGYIQQZVOCMDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.11
TPSA
55.35
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
2.66
Consensus LogP
2.55
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
N-Cyano-N’,S-dimethylisothiourea
- CAS RN: 5848-24-8
- Product Code: ICTC1122
- Purity/Analytical method: >98.0%(N)
-
-
