CAS RN: 35266-49-0
Methoxycarbonyl isothiocyanate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260209 | 25g / 100g / 500g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: starshine_CAS35266-49-0
- Purity/Analytical Methods: >99.0%
35266-49-0 / methyl N-(sulfanylidenemethylidene)carbamate
Basic Information
CAS
35266-49-0
Multi CAS
No
Molecular Formula
C3H3NO2S
Molecular Weight
117.130000
Exact Mass
116.988450
InChI
InChI=1S/C3H3NO2S/c1-6-3(5)4-2-7/h1H3
InChIKey
LBFAAYMITJMZOC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
27.43
TPSA
38.66
LogP / Solubility
WLOGP
0.86
MLOGP
0.74
XLogP3
1.9
Consensus LogP
1.17
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.13
Class (SILICOS-IT)
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)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
