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CAS 103661-13-8 4-(4-Hydroxyphenyl)thiomorpholine 1,1-Dioxide molecular structure lightbox
CAS RN: 103661-13-8

4-(4-Hydroxyphenyl)thiomorpholine 1,1-Dioxide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250113 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: ICTH1063
  • Purity/Analytical Methods: >98.0%(GC)(T)
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103661-13-8 / 4-(1,1-dioxo-1,4-thiazinan-4-yl)phenol

4-(4-Hydroxyphenyl)thiomorpholine 1,1-Dioxide | 4-(1,1-dioxo-1,4-thiazinan-4-yl)phenol | MFCD06797109

Standard CAS: 103661-13-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103661-13-8
Multi CAS
No
Molecular Formula
C10H13NO3S
Molecular Weight
227.280000
Exact Mass
227.061614
SMILES
C1CS(=O)(=O)CCN1C2=CC=C(C=C2)O
InChI
InChI=1S/C10H13NO3S/c12-10-3-1-9(2-4-10)11-5-7-15(13,14)8-6-11/h1-4,12H,5-8H2
InChIKey
NSHOLIWPDBJMPT-UHFFFAOYSA-N
Synonyms
4-(4-Hydroxyphenyl)thiomorpholine 1,1-Dioxide 4-(1,1-dioxo-1,4-thiazinan-4-yl)phenol MFCD06797109 4-(4-HYDROXYPHENYL)-1??-THIOMORPHOLINE-1,1-DIONE 4-(1,1-Dioxothiomorpholino)phenol

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.97
TPSA
57.61

LogP / Solubility

WLOGP
0.63
MLOGP
0.56
XLogP3
0.8
Consensus LogP
0.66
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
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)
-3.66

Drug-likeness / Medicinal Chemistry

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

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