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CAS 91774-25-3 [2-(TRIMETHYLAMMONIUM)ETHYL]METHANETHIOSULFONATE BROMIDE molecular structure lightbox
CAS RN: 91774-25-3

[2-(TRIMETHYLAMMONIUM)ETHYL]METHANETHIOSULFONATE BROMIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250409 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS91774-25-3
  • Purity/Analytical Methods: >99.0%
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91774-25-3 / trimethyl(2-methylsulfonylsulfanylethyl)azanium bromide

Standard CAS: 91774-25-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91774-25-3
Multi CAS
Yes
Molecular Formula
BC6H16O2RnS2
Molecular Weight
278.200000
Exact Mass
276.980580
InChI
InChI=1S/C6H16NO2S2.BrH/c1-7(2,3)5-6-10-11(4,8)9;/h5-6H2,1-4H3;1H/q+1;/p-1
InChIKey
DZWJBKUVHJSHAR-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
50.2
TPSA
34.14

LogP / Solubility

WLOGP
-2.61
MLOGP
-2.29
XLogP3
-2.61
Consensus LogP
-2.5
Log S (ESOL)
0.34
Class (ESOL)
Highly soluble
Log S (Ali)
0.04
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.22
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.27

Drug-likeness / Medicinal Chemistry

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

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