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CAS 2523-94-6 O-methyl dichlorothiophosphate molecular structure lightbox
CAS RN: 2523-94-6

O-methyl dichlorothiophosphate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251029 25mg / 100mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2523-94-6
  • Purity/Analytical Methods: >99.0%
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2523-94-6 / dichloro-methoxy-sulfanylidene-lambda5-phosphane

Standard CAS: 2523-94-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2523-94-6
Multi CAS
No
Molecular Formula
CH3Cl2OPS
Molecular Weight
164.980000
Exact Mass
163.901928
SMILES
COP(=S)(Cl)Cl
InChI
InChI=1S/CH3Cl2OPS/c1-4-5(2,3)6/h1H3
InChIKey
BJTWJPDCJVKDBK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
33
TPSA
9.23

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
2.7
Consensus LogP
2.36
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately 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)
-2.07

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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