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CAS 355803-77-9 Dodecyl Methanethiosulfonate molecular structure lightbox
CAS RN: 355803-77-9

Dodecyl Methanethiosulfonate

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260617 100mg In stock Inquiry
Batchno.20250829 25mg In stock Inquiry
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  • Product code: starshine_CAS355803-77-9
  • Purity/Analytical Methods: >99.0%
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355803-77-9 / 1-methylsulfonylsulfanyldodecane

Standard CAS: 355803-77-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
355803-77-9
Multi CAS
Yes
Molecular Formula
C13H28O2S2
Molecular Weight
280.500000
Exact Mass
280.153072
InChI
InChI=1S/C13H28O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-15-17(2,14)16/h3-13H2,1-2H3
InChIKey
UOJPDFXOEXAGPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
1
Rotatable bonds
12
H-bond acceptors
3
Molar refractivity
79.15
TPSA
34.14

LogP / Solubility

WLOGP
4.6
MLOGP
4.06
XLogP3
5.6
Consensus LogP
4.75
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.16

Drug-likeness / Medicinal Chemistry

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

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