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CAS 17896-21-8 Citiolone molecular structure lightbox
CAS RN: 17896-21-8

Citiolone

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5 package records5 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250718 100g In stock Inquiry
Batchno.20260214 1g In stock Inquiry
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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260404 1g / 5g / 25g / 100g / 500g / 1kg Confirm by inquiry Shandong, Shanghai, Hebei Inquiry
  • Product code: starshine_CAS17896-21-8
  • Purity/Analytical Methods: >99.0%
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17896-21-8 / N-(2-oxothiolan-3-yl)acetamide

Standard CAS: 17896-21-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17896-21-8
Multi CAS
No
Molecular Formula
C6H9NO2S
Molecular Weight
159.210000
Exact Mass
159.035400
SMILES
CC(=O)NC1CCSC1=O
InChI
InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)
InChIKey
NRFJZTXWLKPZAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.69
TPSA
46.17

LogP / Solubility

WLOGP
0.15
MLOGP
0.13
XLogP3
-0.3
Consensus LogP
-0.01
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.94
Class (SILICOS-IT)
Very 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)
-3.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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