![CAS 108477-18-5 4H-Thiopyran-4-one,tetrahydro-3,5-bis[(4-nitrophenyl)methylene]-1,1-dioxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/108477-18-5.gif)
CAS RN: 108477-18-5
4H-Thiopyran-4-one,tetrahydro-3,5-bis[(4-nitrophenyl)methylene]-1,1-dioxide
Product Availability
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4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260506 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS108477-18-5
- Purity/Analytical Methods: >99.0%
108477-18-5 / (3Z,5Z)-3,5-bis[(4-nitrophenyl)methylidene]-1,1-dioxothian-4-one
3,5-bis(4-nitrobenzylidene)tetrahydro-4h-thiopyran-4-one 1,1-dioxide | NCIChal_000001 | IEA47718
Basic Information
CAS
108477-18-5
Multi CAS
Yes
Molecular Formula
C19H14N2O7S
Molecular Weight
414.400000
Exact Mass
414.052172
SMILES
C\1S(=O)(=O)C/C(=C\C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)/C1=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H14N2O7S/c22-19-15(9-13-1-5-17(6-2-13)20(23)24)11-29(27,28)12-16(19)10-14-3-7-18(8-4-14)21(25)26/h1-10H,11-12H2/b15-9+,16-10+
InChIKey
SSAMIOWVUGBIJK-KAVGSWPWSA-N
Synonyms
3,5-bis(4-nitrobenzylidene)tetrahydro-4h-thiopyran-4-one 1,1-dioxide
NCIChal_000001
IEA47718
NCI60_000969
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
105.81
TPSA
137.49
LogP / Solubility
WLOGP
2.97
MLOGP
2.64
XLogP3
2.6
Consensus LogP
2.74
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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