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CAS 104418-40-8 (S)-(+)-2-METHYLBUTYL METHANESULFONATE molecular structure lightbox
CAS RN: 104418-40-8

(S)-(+)-2-METHYLBUTYL METHANESULFONATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260402 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS104418-40-8
  • Purity/Analytical Methods: >99.0%
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104418-40-8 / [(2S)-2-methylbutyl] methanesulfonate

SCHEMBL495979 | DB-040540

Standard CAS: 104418-40-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104418-40-8
Multi CAS
Yes
Molecular Formula
C6H14O3S
Molecular Weight
166.240000
Exact Mass
166.066365
SMILES
CC[C@H](C)COS(=O)(=O)C
InChI
InChI=1S/C6H14O3S/c1-4-6(2)5-9-10(3,7)8/h6H,4-5H2,1-3H3/t6-/m0/s1
InChIKey
BANBAERELZGEAJ-LURJTMIESA-N
Synonyms
SCHEMBL495979 DB-040540

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
40.25
TPSA
43.37

LogP / Solubility

WLOGP
1.01
MLOGP
0.88
XLogP3
1.3
Consensus LogP
1.06
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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