CAS RN: 91571-79-8
S-(Chloromethyl) carbamothioate
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.20250908 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: LINS929479
91571-79-8 / S-(chloromethyl) carbamothioate
Basic Information
CAS
91571-79-8
Multi CAS
No
Molecular Formula
C2H4CLNOS
Molecular Weight
125.580000
Exact Mass
124.970213
InChI
InChI=1S/C2H4ClNOS/c3-1-6-2(4)5/h1H2,(H2,4,5)
InChIKey
SXFJZNGIYIFFAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
27.89
TPSA
43.09
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.8
Consensus LogP
0.89
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
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)
-2.78
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
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