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CAS 136321-15-8 METHYL-13C SULFOXIDE molecular structure lightbox
CAS RN: 136321-15-8

METHYL-13C SULFOXIDE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250601 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS136321-15-8
  • Purity/Analytical Methods: >99.0%
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136321-15-8 / (113C)methylsulfinyl(113C)methane

Standard CAS: 136321-15-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136321-15-8
Multi CAS
No
Molecular Formula
C2H6OS
Molecular Weight
80.120000
Exact Mass
80.020646
SMILES
[13CH3]S(=O)[13CH3]
InChI
InChI=1S/C2H6OS/c1-4(2)3/h1-2H3/i1+1,2+1
InChIKey
IAZDPXIOMUYVGZ-ZDOIIHCHSA-N

Computed Properties

Structural Parameters

Heavy atom count
4
Fraction Csp3
1
H-bond acceptors
1
Molar refractivity
19.99
TPSA
17.07

LogP / Solubility

WLOGP
-0.01
MLOGP
-0.02
XLogP3
-0.6
Consensus LogP
-0.21
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-0.2
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.16
Class (SILICOS-IT)
Very 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)
-3.2

Drug-likeness / Medicinal Chemistry

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

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