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CAS 129509-07-5 p-Vinylbenzyl 2-hydroxyethyl sulfide molecular structure lightbox
CAS RN: 129509-07-5

p-Vinylbenzyl 2-hydroxyethyl sulfide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250930 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS129509-07-5
  • Purity/Analytical Methods: >99.0%
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129509-07-5 / 2-[(4-ethenylphenyl)methylsulfanyl]ethanol

Standard CAS: 129509-07-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129509-07-5
Multi CAS
No
Molecular Formula
C11H14OS
Molecular Weight
194.300000
Exact Mass
194.076536
SMILES
C=CC1=CC=C(C=C1)CSCCO
InChI
InChI=1S/C11H14OS/c1-2-10-3-5-11(6-4-10)9-13-8-7-12/h2-6,12H,1,7-9H2
InChIKey
JMOGOANZISMICW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.78
TPSA
20.23

LogP / Solubility

WLOGP
2.56
MLOGP
2.25
XLogP3
2.5
Consensus LogP
2.44
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.64
Class (SILICOS-IT)
Poorly 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)
-2.09

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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