CAS RN: 1610527-49-5
(2,4-diMethylphenyl)(2-nitrophenyl)sulfane
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-068802
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1610527-49-5 / 2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene
Basic Information
CAS
1610527-49-5
Multi CAS
No
Molecular Formula
C14H13NO2S
Molecular Weight
259.330000
Exact Mass
259.066700
SMILES
CC1=CC(=C(C=C1)SC2=CC=CC=C2[N+](=O)[O-])C
InChI
InChI=1S/C14H13NO2S/c1-10-7-8-13(11(2)9-10)18-14-6-4-3-5-12(14)15(16)17/h3-9H,1-2H3
InChIKey
SHBWPKLGXVSPIP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
73.14
TPSA
43.14
LogP / Solubility
WLOGP
4.36
MLOGP
3.85
XLogP3
4.5
Consensus LogP
4.24
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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