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CAS 2080-44-6 2-(1-Oxido-1,3-dithiolan-2-ylidene)ethyl butyrate molecular structure lightbox
CAS RN: 2080-44-6

2-(1-Oxido-1,3-dithiolan-2-ylidene)ethyl butyrate

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2080-44-6 / ethyl 2-(1,3-dithiolan-2-ylidene)-3-oxobutanoate

ethyl 2-(1,3-dithiolan-2-ylidene)-3-oxobutanoate | DTXSID30361530 | RefChem:342338

Standard CAS: 2080-44-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
2080-44-6
Multi CAS
Yes
Molecular Formula
C9H12O3S2
Molecular Weight
232.300000
Exact Mass
232.022787
SMILES
CCOC(=O)C(=C1SCCS1)C(=O)C
InChI
InChI=1S/C9H12O3S2/c1-3-12-8(11)7(6(2)10)9-13-4-5-14-9/h3-5H2,1-2H3
InChIKey
GLPYXSYNEKXUDH-UHFFFAOYSA-N
Synonyms
ethyl 2-(1,3-dithiolan-2-ylidene)-3-oxobutanoate DTXSID30361530 RefChem:342338 DTXCID00312579 C9H12O3S2

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
59.26
TPSA
43.37

LogP / Solubility

WLOGP
1.83
MLOGP
1.61
XLogP3
1.6
Consensus LogP
1.68
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
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)
-2.84

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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