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CAS 7653-69-2 3-oxo-1,5-petanedithioylbis(2-thiazole) molecular structure lightbox
CAS RN: 7653-69-2

3-oxo-1,5-petanedithioylbis(2-thiazole)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250304 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINO907050
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7653-69-2 / 2,5-bis(methylsulfanyl)-1,3,4-thiadiazole

Standard CAS: 7653-69-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7653-69-2
Multi CAS
Yes
Molecular Formula
C4H6N2S3
Molecular Weight
178.300000
Exact Mass
177.969312
InChI
InChI=1S/C4H6N2S3/c1-7-3-5-6-4(8-2)9-3/h1-2H3
InChIKey
IUVACELPFXBLHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
43.47
TPSA
25.78

LogP / Solubility

WLOGP
1.98
MLOGP
1.74
XLogP3
2.1
Consensus LogP
1.94
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-2.4

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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