3-(4-nitrophenyl)sulfanylpentane-2,4-dione

C11H11NO4S — CID 787407

IUPAC3-(4-nitrophenyl)sulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C11H11NO4S/c1-7(13)11(8(2)14)17-10-5-3-9(4-6-10)12(15)16/h3-6,11H,1-2H3
InChIKeySTQAWVPECAWACE-UHFFFAOYSA-N
MW253.28 g/mol
LogP2.23
Rot. Bonds5

About 3-(4-nitrophenyl)sulfanylpentane-2,4-dione

3-(4-nitrophenyl)sulfanylpentane-2,4-dione (PubChem CID 787407) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-(4-nitrophenyl)sulfanylpentane-2,4-dione.

Molecular Properties

Compound Name3-(4-nitrophenyl)sulfanylpentane-2,4-dione
PubChem CID787407
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-(4-nitrophenyl)sulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1ccc([N+](=O)[O-])cc1)C(C)=O
InChIInChI=1S/C11H11NO4S/c1-7(13)11(8(2)14)17-10-5-3-9(4-6-10)12(15)16/h3-6,11H,1-2H3
InChIKeySTQAWVPECAWACE-UHFFFAOYSA-N
XLogP2.23
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)sulfanylpentane-2,4-dione?
The IUPAC name of 3-(4-nitrophenyl)sulfanylpentane-2,4-dione (CID 787407) is 3-(4-nitrophenyl)sulfanylpentane-2,4-dione.
What is the SMILES notation for 3-(4-nitrophenyl)sulfanylpentane-2,4-dione?
The canonical SMILES for 3-(4-nitrophenyl)sulfanylpentane-2,4-dione is CC(=O)C(Sc1ccc([N+](=O)[O-])cc1)C(C)=O.
What is the InChIKey of 3-(4-nitrophenyl)sulfanylpentane-2,4-dione?
The InChIKey is STQAWVPECAWACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-7(13)11(8(2)14)17-10-5-3-9(4-6-10)12(15)16/h3-6,11H,1-2H3.
What are the key properties of 3-(4-nitrophenyl)sulfanylpentane-2,4-dione?
3-(4-nitrophenyl)sulfanylpentane-2,4-dione has a molecular weight of 253.28 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)sulfanylpentane-2,4-dione is sourced from PubChem (CID 787407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).