CAS RN: 58842-19-6
2-(METHYLSULFANYL)-5,6-DIHYDRO-4H-1,3-THIAZINE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS58842-19-6
- Purity/Analytical Methods: >99.0%
58842-19-6 / 2-methylsulfanyl-5,6-dihydro-4H-1,3-thiazine
Basic Information
CAS
58842-19-6
Multi CAS
No
Molecular Formula
C5H9NS2
Molecular Weight
147.300000
Exact Mass
147.017642
InChI
InChI=1S/C5H9NS2/c1-7-5-6-3-2-4-8-5/h2-4H2,1H3
InChIKey
FLLBHYISJYFGJV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.89
TPSA
12.36
LogP / Solubility
WLOGP
1.84
MLOGP
1.61
XLogP3
1.6
Consensus LogP
1.68
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.1
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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