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CAS 52069-53-1 METHYL 2-[(CYANOMETHYL)THIO]ACETATE molecular structure lightbox
CAS RN: 52069-53-1

METHYL 2-[(CYANOMETHYL)THIO]ACETATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251101 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS52069-53-1
  • Purity/Analytical Methods: >99.0%
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52069-53-1 / methyl 2-(cyanomethylsulfanyl)acetate

Standard CAS: 52069-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
52069-53-1
Multi CAS
No
Molecular Formula
C5H7NO2S
Molecular Weight
145.180000
Exact Mass
145.019750
InChI
InChI=1S/C5H7NO2S/c1-8-5(7)4-9-3-2-6/h3-4H2,1H3
InChIKey
KCKPYKDFOFPQTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
34.95
TPSA
50.09

LogP / Solubility

WLOGP
0.42
MLOGP
0.36
XLogP3
0.6
Consensus LogP
0.46
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
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)
-3.31

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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