1-(3-nitro-4-phenylsulfanylphenyl)ethanone

C14H11NO3S — CID 2818650

IUPAC1-(3-nitro-4-phenylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11NO3S/c1-10(16)11-7-8-14(13(9-11)15(17)18)19-12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyJGCWPFNPSPTELC-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.95
Rot. Bonds4

About 1-(3-nitro-4-phenylsulfanylphenyl)ethanone

1-(3-nitro-4-phenylsulfanylphenyl)ethanone (PubChem CID 2818650) has the molecular formula C14H11NO3S and a molecular weight of 273.31 g/mol. Its IUPAC name is 1-(3-nitro-4-phenylsulfanylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-nitro-4-phenylsulfanylphenyl)ethanone
PubChem CID2818650
Molecular FormulaC14H11NO3S
Molecular Weight273.31 g/mol
Exact Mass273.05
IUPAC Name1-(3-nitro-4-phenylsulfanylphenyl)ethanone
SMILESCC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11NO3S/c1-10(16)11-7-8-14(13(9-11)15(17)18)19-12-5-3-2-4-6-12/h2-9H,1H3
InChIKeyJGCWPFNPSPTELC-UHFFFAOYSA-N
XLogP3.95
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-4-phenylsulfanylphenyl)ethanone?
The IUPAC name of 1-(3-nitro-4-phenylsulfanylphenyl)ethanone (CID 2818650) is 1-(3-nitro-4-phenylsulfanylphenyl)ethanone.
What is the SMILES notation for 1-(3-nitro-4-phenylsulfanylphenyl)ethanone?
The canonical SMILES for 1-(3-nitro-4-phenylsulfanylphenyl)ethanone is CC(=O)c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitro-4-phenylsulfanylphenyl)ethanone?
The InChIKey is JGCWPFNPSPTELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO3S/c1-10(16)11-7-8-14(13(9-11)15(17)18)19-12-5-3-2-4-6-12/h2-9H,1H3.
What are the key properties of 1-(3-nitro-4-phenylsulfanylphenyl)ethanone?
1-(3-nitro-4-phenylsulfanylphenyl)ethanone has a molecular weight of 273.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-4-phenylsulfanylphenyl)ethanone is sourced from PubChem (CID 2818650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).