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CAS 18926-49-3 [(2-METHYLBENZYL)THIO]ACETIC ACID molecular structure lightbox
CAS RN: 18926-49-3

[(2-METHYLBENZYL)THIO]ACETIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260429 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS18926-49-3
  • Purity/Analytical Methods: >99.0%
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18926-49-3 / 2-[(2-methylphenyl)methylsulfanyl]acetic acid

Standard CAS: 18926-49-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18926-49-3
Multi CAS
No
Molecular Formula
C10H12O2S
Molecular Weight
196.270000
Exact Mass
196.055801
SMILES
CC1=CC=CC=C1CSCC(=O)O
InChI
InChI=1S/C10H12O2S/c1-8-4-2-3-5-9(8)6-13-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChIKey
RJOVEGRAZXURHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.98
TPSA
37.3

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
2.3
Consensus LogP
2.21
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
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)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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