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CAS 26524-88-9 2-HYDROXYETHYL BENZYL SULFIDE molecular structure lightbox
CAS RN: 26524-88-9

2-HYDROXYETHYL BENZYL SULFIDE

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250714 1g In stock Inquiry
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Batchno.20250617 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS26524-88-9
  • Purity/Analytical Methods: >99.0%
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26524-88-9 / 2-benzylsulfanylethanol

Standard CAS: 26524-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26524-88-9
Multi CAS
No
Molecular Formula
C9H12OS
Molecular Weight
168.260000
Exact Mass
168.060886
SMILES
C1=CC=C(C=C1)CSCCO
InChI
InChI=1S/C9H12OS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKey
ANMHSIXPUAKNLM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.69
TPSA
20.23

LogP / Solubility

WLOGP
1.91
MLOGP
1.68
XLogP3
1.7
Consensus LogP
1.76
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-2.39

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
1.5

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