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CAS 13533-58-9 Ethyl α-Thioglucopyranoside molecular structure lightbox
CAS RN: 13533-58-9

Ethyl α-Thioglucopyranoside

  • Product code: SSC-043541
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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: 1g, 5g
  • Available purity: >97%
  • 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 13533-58-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shanghai Inquiry
5g >97% 0 Out of Stock Shenzhen Inquiry

13533-58-9 / (2R,3R,4S,5S,6R)-2-ethylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol

Standard CAS: 13533-58-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13533-58-9
Multi CAS
No
Molecular Formula
C8H16O5S
Molecular Weight
224.280000
Exact Mass
224.071845
SMILES
CCS[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C8H16O5S/c1-2-14-8-7(12)6(11)5(10)4(3-9)13-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1
InChIKey
CHAHFVCHPSPXOE-JAJWTYFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
51.9
TPSA
90.15

LogP / Solubility

WLOGP
-1.46
MLOGP
-1.28
XLogP3
-0.9
Consensus LogP
-1.21
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
-0.34
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.27
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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