[5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate

C21H18FNO5S — CID 2368961

IUPAC[5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate
SMILESCC1(C)CC(=O)C(Sc2ccccc2[N+](=O)[O-])=C(OC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18FNO5S/c1-21(2)11-16(24)19(29-18-6-4-3-5-15(18)23(26)27)17(12-21)28-20(25)13-7-9-14(22)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyNWBDVEIHMWQXPM-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.28
Rot. Bonds5

About [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate

[5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate (PubChem CID 2368961) has the molecular formula C21H18FNO5S and a molecular weight of 415.44 g/mol. Its IUPAC name is [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate
PubChem CID2368961
Molecular FormulaC21H18FNO5S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name[5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate
SMILESCC1(C)CC(=O)C(Sc2ccccc2[N+](=O)[O-])=C(OC(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C21H18FNO5S/c1-21(2)11-16(24)19(29-18-6-4-3-5-15(18)23(26)27)17(12-21)28-20(25)13-7-9-14(22)10-8-13/h3-10H,11-12H2,1-2H3
InChIKeyNWBDVEIHMWQXPM-UHFFFAOYSA-N
XLogP5.28
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-chlorobenzoate
CID 2063639
1-(4-fluorophenyl)-3-(2-nitrophenyl)sulfanylpropan-1-one
CID 43793891
methyl 2-(5-fluoro-2-nitrophenyl)sulfanylbenzoate
CID 174909125
(5,5-dimethyl-2-methylsulfanyl-3-oxocyclohexen-1-yl) acetate
CID 20762739
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[2-(C-ethyl-N-prop-2-enoxycarbonimidoyl)-5,5-dimethyl-3-oxocyclohexen-1-yl] 4-nitrobenzoate
CID 54052308
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(1R)-1-[5-fluoro-2-(2-nitrophenyl)sulfanylphenyl]ethanamine
CID 63370307
[2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4688382
2-acetyl-3-(4-fluoroanilino)-4-(2-nitrophenyl)sulfanylisoquinolin-1-one
CID 2327972
2-(5-fluoro-2-nitrophenyl)sulfanylphenol
CID 62375935
(2-acetyl-3-oxoinden-1-yl) 4-nitrobenzoate
CID 591456

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate?
The IUPAC name of [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate (CID 2368961) is [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate.
What is the SMILES notation for [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate?
The canonical SMILES for [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate is CC1(C)CC(=O)C(Sc2ccccc2[N+](=O)[O-])=C(OC(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate?
The InChIKey is NWBDVEIHMWQXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO5S/c1-21(2)11-16(24)19(29-18-6-4-3-5-15(18)23(26)27)17(12-21)28-20(25)13-7-9-14(22)10-8-13/h3-10H,11-12H2,1-2H3.
What are the key properties of [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate?
[5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate has a molecular weight of 415.44 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-2-(2-nitrophenyl)sulfanyl-3-oxocyclohexen-1-yl] 4-fluorobenzoate is sourced from PubChem (CID 2368961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).