CAS RN: 887092-54-8
Thioacetic acid S-(2-cyano-benzyl) ester
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS887092-54-8
- Purity/Analytical Methods: >99.0%
887092-54-8 / S-[(2-cyanophenyl)methyl] ethanethioate
Basic Information
CAS
887092-54-8
Multi CAS
No
Molecular Formula
C10H9NOS
Molecular Weight
191.250000
Exact Mass
191.040485
InChI
InChI=1S/C10H9NOS/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h2-5H,7H2,1H3
InChIKey
SSHYUVPFSAXYFO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
53.13
TPSA
40.86
LogP / Solubility
WLOGP
2.34
MLOGP
2.06
XLogP3
1.9
Consensus LogP
2.1
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.08
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)
-2.23
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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