CAS RN: 2627-27-2
3-PHENYLPROPYL ISOTHIOCYANATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2627-27-2
- Purity/Analytical Methods: >99.0%
2627-27-2 / 3-isothiocyanatopropylbenzene
Basic Information
CAS
2627-27-2
Multi CAS
No
Molecular Formula
C10H11NS
Molecular Weight
177.270000
Exact Mass
177.061221
SMILES
C1=CC=C(C=C1)CCCN=C=S
InChI
InChI=1S/C10H11NS/c12-9-11-8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKey
GRUOGLPIAPZLHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
54.66
TPSA
12.36
LogP / Solubility
WLOGP
2.72
MLOGP
2.39
XLogP3
3.9
Consensus LogP
3
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.55
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)
-1.87
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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