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: 100g
- Available purity: ≥99%
- 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 |
|---|---|---|---|---|
| 100g | ≥99% | 0 Out of Stock | Beijing | Inquiry |
35120-10-6 / 2-methylsulfanylacetonitrile
Basic Information
CAS
35120-10-6
Multi CAS
Yes
Molecular Formula
C3H5NS
Molecular Weight
87.150000
Exact Mass
87.014270
InChI
InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3
InChIKey
ZRIGDBVSVFSVLL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
23.99
TPSA
23.79
LogP / Solubility
WLOGP
0.87
MLOGP
0.75
XLogP3
0.7
Consensus LogP
0.77
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.07
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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1
