CAS RN: 58749-51-2
2-(THIEN-2-YL)ETHYL ISOCYANATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS58749-51-2
- Purity/Analytical Methods: >99.0%
58749-51-2 / 2-(2-isocyanatoethyl)thiophene
Basic Information
CAS
58749-51-2
Multi CAS
No
Molecular Formula
C7H7NOS
Molecular Weight
153.200000
Exact Mass
153.024835
InChI
InChI=1S/C7H7NOS/c9-6-8-4-3-7-2-1-5-10-7/h1-2,5H,3-4H2
InChIKey
KAJZMNLREUEZSH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
41.01
TPSA
29.43
LogP / Solubility
WLOGP
1.63
MLOGP
1.43
XLogP3
2.7
Consensus LogP
1.92
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately 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)
-2.5
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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