CAS RN: 933701-07-6
(thiolan-3-yl)methanamine
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS933701-07-6
- Purity/Analytical Methods: >99.0%
933701-07-6 / thiolan-3-ylmethanamine
Basic Information
CAS
933701-07-6
Multi CAS
No
Molecular Formula
C5H11NS
Molecular Weight
117.220000
Exact Mass
117.061221
InChI
InChI=1S/C5H11NS/c6-3-5-1-2-7-4-5/h5H,1-4,6H2
InChIKey
ROOXHLQUGCFQSM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.49
TPSA
26.02
LogP / Solubility
WLOGP
0.7
MLOGP
0.6
XLogP3
0.3
Consensus LogP
0.53
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.12
Class (SILICOS-IT)
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)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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