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CAS 138459-91-3 3-PIVALOYLTHIAZOLIDINE-2-THION molecular structure lightbox
CAS RN: 138459-91-3

3-PIVALOYLTHIAZOLIDINE-2-THION

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250325 1g In stock Shanghai Inquiry
Batchno.20251223 250mg In stock Shanghai Inquiry
Batchno.20250704 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS138459-91-3
  • Purity/Analytical Methods: >99.0%
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138459-91-3 / 2,2-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)propan-1-one

Standard CAS: 138459-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138459-91-3
Multi CAS
No
Molecular Formula
C8H13NOS2
Molecular Weight
203.300000
Exact Mass
203.043856
SMILES
CC(C)(C)C(=O)N1CCSC1=S
InChI
InChI=1S/C8H13NOS2/c1-8(2,3)6(10)9-4-5-12-7(9)11/h4-5H2,1-3H3
InChIKey
QPFBZLPXTOTDIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.22
TPSA
20.31

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
2.2
Consensus LogP
1.92
Log S (ESOL)
-2.29
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
Class (SILICOS-IT)
Moderately 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)
-2.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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