CAS RN: 1335107-28-2
O-ethyl S-3-nitrobenzyl carbonodithioate
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.20250214 | 200mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: LINO830110
1335107-28-2 / O-ethyl (3-nitrophenyl)methylsulfanylmethanethioate
Basic Information
CAS
1335107-28-2
Multi CAS
No
Molecular Formula
C10H11NO3S2
Molecular Weight
257.300000
Exact Mass
257.018036
SMILES
CCOC(=S)SCC1=CC(=CC=C1)[N+](=O)[O-]
InChI
InChI=1S/C10H11NO3S2/c1-2-14-10(15)16-7-8-4-3-5-9(6-8)11(12)13/h3-6H,2,7H2,1H3
InChIKey
KVUCFIQADPELGV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
68.62
TPSA
52.37
LogP / Solubility
WLOGP
3.15
MLOGP
2.78
XLogP3
3.7
Consensus LogP
3.21
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly 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)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
