2-(2-nitro-1-phenylethyl)sulfanylaniline

C14H14N2O2S — CID 2732206

IUPAC2-(2-nitro-1-phenylethyl)sulfanylaniline
SMILESNc1ccccc1SC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H14N2O2S/c15-12-8-4-5-9-13(12)19-14(10-16(17)18)11-6-2-1-3-7-11/h1-9,14H,10,15H2
InChIKeyDWNNEKXCXZHDQF-UHFFFAOYSA-N
MW274.35 g/mol
LogP3.38
Rot. Bonds5

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

2-(2-nitro-1-phenylethyl)sulfanylaniline (PubChem CID 2732206) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-(2-nitro-1-phenylethyl)sulfanylaniline.

Molecular Properties

Compound Name2-(2-nitro-1-phenylethyl)sulfanylaniline
PubChem CID2732206
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-(2-nitro-1-phenylethyl)sulfanylaniline
SMILESNc1ccccc1SC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C14H14N2O2S/c15-12-8-4-5-9-13(12)19-14(10-16(17)18)11-6-2-1-3-7-11/h1-9,14H,10,15H2
InChIKeyDWNNEKXCXZHDQF-UHFFFAOYSA-N
XLogP3.38
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 53.38
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-phenylethyl)sulfanylaniline?
The IUPAC name of 2-(2-nitro-1-phenylethyl)sulfanylaniline (CID 2732206) is 2-(2-nitro-1-phenylethyl)sulfanylaniline.
What is the SMILES notation for 2-(2-nitro-1-phenylethyl)sulfanylaniline?
The canonical SMILES for 2-(2-nitro-1-phenylethyl)sulfanylaniline is Nc1ccccc1SC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-(2-nitro-1-phenylethyl)sulfanylaniline?
The InChIKey is DWNNEKXCXZHDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c15-12-8-4-5-9-13(12)19-14(10-16(17)18)11-6-2-1-3-7-11/h1-9,14H,10,15H2.
What are the key properties of 2-(2-nitro-1-phenylethyl)sulfanylaniline?
2-(2-nitro-1-phenylethyl)sulfanylaniline has a molecular weight of 274.35 g/mol, XLogP of 3.38, 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-phenylethyl)sulfanylaniline is sourced from PubChem (CID 2732206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).