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CAS 19607-08-0 DIMETHYL 2-[DI(METHYLTHIO)METHYLIDENE]MALONATE molecular structure lightbox
CAS RN: 19607-08-0

DIMETHYL 2-[DI(METHYLTHIO)METHYLIDENE]MALONATE

  • Product code: SSC-092650
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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: 1g
  • Available purity: ≥95%
  • 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 19607-08-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

19607-08-0 / dimethyl 2-[bis(methylsulfanyl)methylidene]propanedioate

Standard CAS: 19607-08-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19607-08-0
Multi CAS
No
Molecular Formula
C8H12O4S2
Molecular Weight
236.300000
Exact Mass
236.017701
SMILES
COC(=O)C(=C(SC)SC)C(=O)OC
InChI
InChI=1S/C8H12O4S2/c1-11-6(9)5(7(10)12-2)8(13-3)14-4/h1-4H3
InChIKey
RYTQSXPVBDGXEW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
58.09
TPSA
52.6

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
1.8
Consensus LogP
1.4
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-3.26

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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