4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline

C15H16N2O2S — CID 2733001

IUPAC4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline
SMILESCc1ccc(C(C[N+](=O)[O-])Sc2ccc(N)cc2)cc1
InChIInChI=1S/C15H16N2O2S/c1-11-2-4-12(5-3-11)15(10-17(18)19)20-14-8-6-13(16)7-9-14/h2-9,15H,10,16H2,1H3
InChIKeyVPJGFOVUFUHEMI-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.69
Rot. Bonds5

About 4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline

4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline (PubChem CID 2733001) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline
PubChem CID2733001
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline
SMILESCc1ccc(C(C[N+](=O)[O-])Sc2ccc(N)cc2)cc1
InChIInChI=1S/C15H16N2O2S/c1-11-2-4-12(5-3-11)15(10-17(18)19)20-14-8-6-13(16)7-9-14/h2-9,15H,10,16H2,1H3
InChIKeyVPJGFOVUFUHEMI-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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 4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline?
The IUPAC name of 4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline (CID 2733001) is 4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline.
What is the SMILES notation for 4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline?
The canonical SMILES for 4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline is Cc1ccc(C(C[N+](=O)[O-])Sc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline?
The InChIKey is VPJGFOVUFUHEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-11-2-4-12(5-3-11)15(10-17(18)19)20-14-8-6-13(16)7-9-14/h2-9,15H,10,16H2,1H3.
What are the key properties of 4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline?
4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline has a molecular weight of 288.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)-2-nitroethyl]sulfanylaniline is sourced from PubChem (CID 2733001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).