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CAS 3684-00-2 1-ISOTHIAZOL-5-YL-ETHANONE molecular structure lightbox
CAS RN: 3684-00-2

1-ISOTHIAZOL-5-YL-ETHANONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260327 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS3684-00-2
  • Purity/Analytical Methods: >99.0%
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3684-00-2 / 1-(1,2-thiazol-5-yl)ethanone

Standard CAS: 3684-00-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3684-00-2
Multi CAS
No
Molecular Formula
C5H5NOS
Molecular Weight
127.170000
Exact Mass
127.009185
InChI
InChI=1S/C5H5NOS/c1-4(7)5-2-3-6-8-5/h2-3H,1H3
InChIKey
MBWMPBZHWMUNDQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
32.12
TPSA
29.96

LogP / Solubility

WLOGP
1.35
MLOGP
1.18
XLogP3
1
Consensus LogP
1.18
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-2.54

Drug-likeness / Medicinal Chemistry

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

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