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CAS 50512-35-1 Isoprothiolane solution, 10μg/ml,u=2% molecular structure lightbox
CAS RN: 50512-35-1

Isoprothiolane solution, 10μg/ml,u=2%

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260103 1.2ml In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250911 1ml In stock Shanghai Inquiry
  • Product code: LINI811883
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50512-35-1 / dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate

Standard CAS: 50512-35-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
50512-35-1
Multi CAS
Yes
Molecular Formula
C12H18O4S2
Molecular Weight
290.400000
Exact Mass
290.064651
InChI
InChI=1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
InChIKey
UFHLMYOGRXOCSL-UHFFFAOYSA-N

Physical Properties

Melting Point
50 - 54.5 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
74.4
TPSA
52.6

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
3.3
Consensus LogP
2.72
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-2.66

Drug-likeness / Medicinal Chemistry

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

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