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CAS 220727-26-4 S-(OCTANOYL)MERCAPTOPROPYLTRIETHOXYSILANE molecular structure lightbox
CAS RN: 220727-26-4

S-(OCTANOYL)MERCAPTOPROPYLTRIETHOXYSILANE

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4 package records0 with current stock1 grade group
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Batchno.20250522 100g Out of stock Inquiry
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Batchno.20250811 5g Out of stock Inquiry
  • Product code: starshine_CAS220727-26-4
  • Purity/Analytical Methods: >99.0%
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220727-26-4 / S-(3-triethoxysilylpropyl) octanethioate

Standard CAS: 220727-26-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
220727-26-4
Multi CAS
No
Molecular Formula
C17H36O4SSi
Molecular Weight
364.600000
Exact Mass
364.210357
SMILES
CCCCCCCC(=O)SCCC[Si](OCC)(OCC)OCC
InChI
InChI=1S/C17H36O4SSi/c1-5-9-10-11-12-14-17(18)22-15-13-16-23(19-6-2,20-7-3)21-8-4/h5-16H2,1-4H3
InChIKey
JPPLPDOXWBVPCW-UHFFFAOYSA-N

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.94
Rotatable bonds
16
H-bond acceptors
5
Molar refractivity
100.9
TPSA
44.76

LogP / Solubility

WLOGP
5.05
MLOGP
4.46
XLogP3
5.05
Consensus LogP
4.85
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.36

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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