CAS RN: 27761-02-0
2,2′-THENOIN
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS27761-02-0
- Purity/Analytical Methods: >99.0%
27761-02-0 / (2S)-2-hydroxy-1,2-dithiophen-2-ylethanone
Basic Information
CAS
27761-02-0
Multi CAS
Yes
Molecular Formula
C10H8O2S2
Molecular Weight
224.300000
Exact Mass
223.996572
InChI
InChI=1S/C10H8O2S2/c11-9(7-3-1-5-13-7)10(12)8-4-2-6-14-8/h1-6,9,11H
InChIKey
OGWZIOZTPNLTCR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.93
TPSA
37.3
LogP / Solubility
WLOGP
2.73
MLOGP
2.4
XLogP3
2.4
Consensus LogP
2.51
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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