CAS RN: 59020-90-5
Furfuryl thioformate
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS59020-90-5
- Purity/Analytical Methods: >99.0%
59020-90-5 / S-(furan-2-ylmethyl) methanethioate
Basic Information
CAS
59020-90-5
Multi CAS
Yes
Molecular Formula
C6H6O2S
Molecular Weight
142.180000
Exact Mass
142.008851
InChI
InChI=1S/C6H6O2S/c7-5-9-4-6-2-1-3-8-6/h1-3,5H,4H2
InChIKey
GFAOAYJTEVHTLA-UHFFFAOYSA-N
Physical Properties
Boiling Point
66.00 °C. @ 15.00 mm Hg
Density
1.213-1.223 (20°)
Physical Description
Colourless to dark brown liquid; coffee-like odour and taste in dilutions strong sulfuraceous
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
36.75
TPSA
30.21
LogP / Solubility
WLOGP
1.7
MLOGP
1.49
XLogP3
1.3
Consensus LogP
1.5
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.36
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)
-2.38
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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- Product Code: starshine_CAS59025-37-5
- Purity/Analytical method: >99.0%
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