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CAS 39213-13-3 1-OXIDE-4-THIOMORPHOLINE molecular structure lightbox
CAS RN: 39213-13-3

1-OXIDE-4-THIOMORPHOLINE

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5 package records0 with current stock1 grade group
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Batchno.20250907 100mg Out of stock Inquiry
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  • Product code: starshine_CAS39213-13-3
  • Purity/Analytical Methods: >99.0%
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39213-13-3 / 1,4-thiazinane 1-oxide

Standard CAS: 39213-13-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39213-13-3
Multi CAS
Yes
Molecular Formula
C4H9NOS
Molecular Weight
119.190000
Exact Mass
119.040485
InChI
InChI=1S/C4H9NOS/c6-7-3-1-5-2-4-7/h5H,1-4H2
InChIKey
YHIIJNLSGULWAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
30.75
TPSA
29.1

LogP / Solubility

WLOGP
-0.66
MLOGP
-0.59
XLogP3
-1.4
Consensus LogP
-0.88
Log S (ESOL)
-0.16
Class (ESOL)
Very soluble
Log S (Ali)
-0.06
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.11
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
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)
-3.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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