CAS RN: 1240257-04-8
4-(Pentafluorosulfur)phenylacetonitrile
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1240257-04-8
- Purity/Analytical Methods: >99.0%
1240257-04-8 / 2-[4-(pentafluoro-lambda6-sulfanyl)phenyl]acetonitrile
Basic Information
CAS
1240257-04-8
Multi CAS
No
Molecular Formula
C8H6F5NS
Molecular Weight
243.200000
Exact Mass
243.014111
SMILES
C1=CC(=CC=C1CC#N)S(F)(F)(F)(F)F
InChI
InChI=1S/C8H6F5NS/c9-15(10,11,12,13)8-3-1-7(2-4-8)5-6-14/h1-4H,5H2
InChIKey
APQCOBQUUKSALE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
47.16
TPSA
23.79
LogP / Solubility
WLOGP
4.41
MLOGP
3.89
XLogP3
5.1
Consensus LogP
4.47
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.07
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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