CAS RN: 50746-10-6
3-MERCAPTO-3-METHYL-1-BUTYL-1-FORMATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS50746-10-6
- Purity/Analytical Methods: >99.0%
50746-10-6 / (3-methyl-3-sulfanylbutyl) formate
Basic Information
CAS
50746-10-6
Multi CAS
Yes
Molecular Formula
C6H12O2S
Molecular Weight
148.230000
Exact Mass
148.055801
InChI
InChI=1S/C6H12O2S/c1-6(2,9)3-4-8-5-7/h5,9H,3-4H2,1-2H3
InChIKey
VTAPYUYITKYXJB-UHFFFAOYSA-N
Physical Properties
Boiling Point
181.00 °C. @ 760.00 mm Hg
Density
1.03
Physical Description
colourless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.7
TPSA
26.3
LogP / Solubility
WLOGP
1.26
MLOGP
1.1
XLogP3
1.4
Consensus LogP
1.25
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
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)
-2.73
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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