CAS RN: 2131-57-9
4-ACETYLPHENYL ISOTHIOCYANATE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2131-57-9
- Purity/Analytical Methods: >99.0%
2131-57-9 / 1-(4-isothiocyanatophenyl)ethanone
Basic Information
CAS
2131-57-9
Multi CAS
No
Molecular Formula
C9H7NOS
Molecular Weight
177.220000
Exact Mass
177.024835
SMILES
CC(=O)C1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C9H7NOS/c1-7(11)8-2-4-9(5-3-8)10-6-12/h2-5H,1H3
InChIKey
KAKXOESNHIUYJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
51.13
TPSA
29.43
LogP / Solubility
WLOGP
2.62
MLOGP
2.31
XLogP3
3
Consensus LogP
2.64
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
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)
-1.94
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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