1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone

C20H14NO3S+ — CID 171589570

IUPAC1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14NO3S/c1-13(22)14-6-11-20-18(12-14)17-4-2-3-5-19(17)25(20)16-9-7-15(8-10-16)21(23)24/h2-12H,1H3/q+1
InChIKeyPWSGCXCVVNMKFK-UHFFFAOYSA-N
MW348.40 g/mol
LogP5.84
Rot. Bonds3

About 1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone

1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone (PubChem CID 171589570) has the molecular formula C20H14NO3S+ and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone
PubChem CID171589570
Molecular FormulaC20H14NO3S+
Molecular Weight348.40 g/mol
Exact Mass348.07
IUPAC Name1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14NO3S/c1-13(22)14-6-11-20-18(12-14)17-4-2-3-5-19(17)25(20)16-9-7-15(8-10-16)21(23)24/h2-12H,1H3/q+1
InChIKeyPWSGCXCVVNMKFK-UHFFFAOYSA-N
XLogP5.84
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.40
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone
CID 171589548
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
2-(4-nitrophenyl)but-3-yn-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
CID 169050909
1-[5-(4-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone;5-(4-methylphenyl)dibenzothiophen-5-ium;(3-methylphenyl)-[5-(4-methylphenyl)dibenzothiophen-5-ium-2-yl]methanone;5-phenyldibenzothiophen-5-ium;1-(5-phenyldibenzothiophen-5-ium-2-yl)ethanone;phenyl-(5-phenyldibenzothiophen-5-ium-2-yl)methanone;5-(2,4,6-trimethylphenyl)dibenzothiophen-5-ium
CID 160650745
2-(4-nitrophenyl)propan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
CID 169017081
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
1-ethenyl-4-nitrobenzene;1-(4-nitrophenyl)ethanone
CID 88505164
1-[7-acetyl-9-[(4-nitrophenyl)methylidene]fluoren-2-yl]ethanone
CID 46502063
(1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone
CID 91036142
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone?
The IUPAC name of 1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone (CID 171589570) is 1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone is CC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone?
The InChIKey is PWSGCXCVVNMKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14NO3S/c1-13(22)14-6-11-20-18(12-14)17-4-2-3-5-19(17)25(20)16-9-7-15(8-10-16)21(23)24/h2-12H,1H3/q+1.
What are the key properties of 1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone?
1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone has a molecular weight of 348.40 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-nitrophenyl)dibenzothiophen-5-ium-2-yl]ethanone is sourced from PubChem (CID 171589570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).