![CAS 180044-55-7 2-{[(2-fluorophenyl)methyl]sulfanyl}acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/180044-55-7.gif)
CAS RN: 180044-55-7
2-{[(2-fluorophenyl)methyl]sulfanyl}acetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251109 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS180044-55-7
- Purity/Analytical Methods: >99.0%
180044-55-7 / 2-[(2-fluorophenyl)methylsulfanyl]acetic acid
Basic Information
CAS
180044-55-7
Multi CAS
No
Molecular Formula
C9H9FO2S
Molecular Weight
200.230000
Exact Mass
200.030729
SMILES
C1=CC=C(C(=C1)CSCC(=O)O)F
InChI
InChI=1S/C9H9FO2S/c10-8-4-2-1-3-7(8)5-13-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
WYYYOCFFKHMWML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.2
TPSA
37.3
LogP / Solubility
WLOGP
2.14
MLOGP
1.89
XLogP3
2.2
Consensus LogP
2.08
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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