CAS RN: 33617-67-3
1,3-Dimethoxy-2-(methylthio)benzene
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS33617-67-3
- Purity/Analytical Methods: >99.0%
33617-67-3 / 1,3-dimethoxy-2-methylsulfanylbenzene
Basic Information
CAS
33617-67-3
Multi CAS
No
Molecular Formula
C9H12O2S
Molecular Weight
184.260000
Exact Mass
184.055801
InChI
InChI=1S/C9H12O2S/c1-10-7-5-4-6-8(11-2)9(7)12-3/h4-6H,1-3H3
InChIKey
UASQOZQFGVJMFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
51.33
TPSA
18.46
LogP / Solubility
WLOGP
2.43
MLOGP
2.13
XLogP3
2
Consensus LogP
2.19
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
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)
-2.12
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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