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CAS 17688-68-5 4-Phenylthiomorpholine 1,1-Dioxide molecular structure lightbox
CAS RN: 17688-68-5

4-Phenylthiomorpholine 1,1-Dioxide

  • Product code: SSC-077385
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 17688-68-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

17688-68-5 / 4-phenyl-1,4-thiazinane 1,1-dioxide

Standard CAS: 17688-68-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17688-68-5
Multi CAS
No
Molecular Formula
C10H13NO2S
Molecular Weight
211.280000
Exact Mass
211.066700
SMILES
C1CS(=O)(=O)CCN1C2=CC=CC=C2
InChI
InChI=1S/C10H13NO2S/c12-14(13)8-6-11(7-9-14)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey
OLQHDKQJHKZUNN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
57.31
TPSA
37.38

LogP / Solubility

WLOGP
0.92
MLOGP
0.81
XLogP3
0.9
Consensus LogP
0.88
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
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)
-3.35

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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