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CAS 130727-41-2 1-(9-MERCAPTONONYL)-3,6,9-TRIOXAUNDECAN-11-OL molecular structure lightbox
CAS RN: 130727-41-2

1-(9-MERCAPTONONYL)-3,6,9-TRIOXAUNDECAN-11-OL

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260618 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS130727-41-2
  • Purity/Analytical Methods: >99.0%
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130727-41-2 / 2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethanol

Standard CAS: 130727-41-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
130727-41-2
Multi CAS
No
Molecular Formula
C17H36O4S
Molecular Weight
336.500000
Exact Mass
336.233431
SMILES
C(CCCCCOCCOCCOCCO)CCCCCS
InChI
InChI=1S/C17H36O4S/c18-10-12-20-14-16-21-15-13-19-11-8-6-4-2-1-3-5-7-9-17-22/h18,22H,1-17H2
InChIKey
FASSFROSROBIBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
1
Rotatable bonds
19
H-bond acceptors
5
H-bond donors
2
Molar refractivity
94.95
TPSA
47.92

LogP / Solubility

WLOGP
3.47
MLOGP
3.07
XLogP3
3.6
Consensus LogP
3.38
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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