3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one

C19H15NO3S2 — CID 2827154

IUPAC3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one
SMILESO=C(CC(Sc1cccs1)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H15NO3S2/c21-17(14-6-2-1-3-7-14)13-18(25-19-10-5-11-24-19)15-8-4-9-16(12-15)20(22)23/h1-12,18H,13H2
InChIKeyJZIJMBZOOLDCFI-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.76
Rot. Bonds7

About 3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one

3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one (PubChem CID 2827154) has the molecular formula C19H15NO3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one
PubChem CID2827154
Molecular FormulaC19H15NO3S2
Molecular Weight369.47 g/mol
Exact Mass369.05
IUPAC Name3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one
SMILESO=C(CC(Sc1cccs1)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H15NO3S2/c21-17(14-6-2-1-3-7-14)13-18(25-19-10-5-11-24-19)15-8-4-9-16(12-15)20(22)23/h1-12,18H,13H2
InChIKeyJZIJMBZOOLDCFI-UHFFFAOYSA-N
XLogP5.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one?
The IUPAC name of 3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one (CID 2827154) is 3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one.
What is the SMILES notation for 3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one?
The canonical SMILES for 3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one is O=C(CC(Sc1cccs1)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one?
The InChIKey is JZIJMBZOOLDCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3S2/c21-17(14-6-2-1-3-7-14)13-18(25-19-10-5-11-24-19)15-8-4-9-16(12-15)20(22)23/h1-12,18H,13H2.
What are the key properties of 3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one?
3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one has a molecular weight of 369.47 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-1-phenyl-3-thiophen-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 2827154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).