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CAS 55727-23-6 3-(1,3-Dithian-2-ylidene)-2,4-pentanedione molecular structure lightbox
CAS RN: 55727-23-6

3-(1,3-Dithian-2-ylidene)-2,4-pentanedione

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260616 1g In stock Inquiry
Batchno.20260203 250mg In stock Inquiry
Batchno.20250309 25g In stock Inquiry
Batchno.20250917 5g In stock Inquiry
  • Product code: SSC-163673
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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: 10g
  • Available purity: ≥98%
  • 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 55727-23-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥98% 0 Out of Stock Beijing Inquiry

55727-23-6 / 3-(1,3-dithian-2-ylidene)pentane-2,4-dione

Standard CAS: 55727-23-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
55727-23-6
Multi CAS
No
Molecular Formula
C9H12O2S2
Molecular Weight
216.300000
Exact Mass
216.027872
InChI
InChI=1S/C9H12O2S2/c1-6(10)8(7(2)11)9-12-4-3-5-13-9/h3-5H2,1-2H3
InChIKey
PGPIRMKKHQOWIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.92
TPSA
34.14

LogP / Solubility

WLOGP
2.25
MLOGP
1.98
XLogP3
1.4
Consensus LogP
1.88
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-2.44

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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