2-(2-nitro-1-phenylpropyl)sulfanylaniline

C15H16N2O2S — CID 2732531

IUPAC2-(2-nitro-1-phenylpropyl)sulfanylaniline
SMILESCC(C(Sc1ccccc1N)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H16N2O2S/c1-11(17(18)19)15(12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)16/h2-11,15H,16H2,1H3
InChIKeyINJWQHQNDINBMN-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.77
Rot. Bonds5

About 2-(2-nitro-1-phenylpropyl)sulfanylaniline

2-(2-nitro-1-phenylpropyl)sulfanylaniline (PubChem CID 2732531) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-(2-nitro-1-phenylpropyl)sulfanylaniline.

Molecular Properties

Compound Name2-(2-nitro-1-phenylpropyl)sulfanylaniline
PubChem CID2732531
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name2-(2-nitro-1-phenylpropyl)sulfanylaniline
SMILESCC(C(Sc1ccccc1N)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H16N2O2S/c1-11(17(18)19)15(12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)16/h2-11,15H,16H2,1H3
InChIKeyINJWQHQNDINBMN-UHFFFAOYSA-N
XLogP3.77
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 2-(2-nitro-1-phenylpropyl)sulfanylaniline?
The IUPAC name of 2-(2-nitro-1-phenylpropyl)sulfanylaniline (CID 2732531) is 2-(2-nitro-1-phenylpropyl)sulfanylaniline.
What is the SMILES notation for 2-(2-nitro-1-phenylpropyl)sulfanylaniline?
The canonical SMILES for 2-(2-nitro-1-phenylpropyl)sulfanylaniline is CC(C(Sc1ccccc1N)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-1-phenylpropyl)sulfanylaniline?
The InChIKey is INJWQHQNDINBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-11(17(18)19)15(12-7-3-2-4-8-12)20-14-10-6-5-9-13(14)16/h2-11,15H,16H2,1H3.
What are the key properties of 2-(2-nitro-1-phenylpropyl)sulfanylaniline?
2-(2-nitro-1-phenylpropyl)sulfanylaniline has a molecular weight of 288.37 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-1-phenylpropyl)sulfanylaniline is sourced from PubChem (CID 2732531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).