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CAS 1044924-09-5 4-(4-Bromobenzyl)-thiomorpholine-1,1-dioxide molecular structure lightbox
CAS RN: 1044924-09-5

4-(4-Bromobenzyl)-thiomorpholine-1,1-dioxide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251213 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1044924-09-5
  • Purity/Analytical Methods: >99.0%
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1044924-09-5 / 4-[(4-bromophenyl)methyl]-1,4-thiazinane 1,1-dioxide

4-(4-Bromo-benzyl)-thiomorpholine 1,1-dioxide | 4-(4-bromobenzyl)thiomorpholine 1,1-dioxide | 4-[(4-bromophenyl)methyl]-1,4-thiazinane 1,1-dioxide

Standard CAS: 1044924-09-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1044924-09-5
Multi CAS
No
Molecular Formula
C11H14BrNO2S
Molecular Weight
304.210000
Exact Mass
302.992860
SMILES
C1CS(=O)(=O)CCN1CC2=CC=C(C=C2)Br
InChI
InChI=1S/C11H14BrNO2S/c12-11-3-1-10(2-4-11)9-13-5-7-16(14,15)8-6-13/h1-4H,5-9H2
InChIKey
KSSKLCBHWXGCIQ-UHFFFAOYSA-N
Synonyms
4-(4-Bromo-benzyl)-thiomorpholine 1,1-dioxide 4-(4-bromobenzyl)thiomorpholine 1,1-dioxide 4-[(4-bromophenyl)methyl]-1,4-thiazinane 1,1-dioxide MFCD14686438 SCHEMBL1427500

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
68.07
TPSA
37.38

LogP / Solubility

WLOGP
1.68
MLOGP
1.49
XLogP3
1.6
Consensus LogP
1.59
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.27
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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