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

C15H16N2O3S — CID 2826416

IUPAC4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline
SMILESCOc1ccc(C(C[N+](=O)[O-])Sc2ccc(N)cc2)cc1
InChIInChI=1S/C15H16N2O3S/c1-20-13-6-2-11(3-7-13)15(10-17(18)19)21-14-8-4-12(16)5-9-14/h2-9,15H,10,16H2,1H3
InChIKeyJTDWNLGIRFWXLC-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.39
Rot. Bonds6

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

4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline (PubChem CID 2826416) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline
PubChem CID2826416
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline
SMILESCOc1ccc(C(C[N+](=O)[O-])Sc2ccc(N)cc2)cc1
InChIInChI=1S/C15H16N2O3S/c1-20-13-6-2-11(3-7-13)15(10-17(18)19)21-14-8-4-12(16)5-9-14/h2-9,15H,10,16H2,1H3
InChIKeyJTDWNLGIRFWXLC-UHFFFAOYSA-N
XLogP3.39
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline?
The IUPAC name of 4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline (CID 2826416) is 4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline?
The canonical SMILES for 4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline is COc1ccc(C(C[N+](=O)[O-])Sc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline?
The InChIKey is JTDWNLGIRFWXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-20-13-6-2-11(3-7-13)15(10-17(18)19)21-14-8-4-12(16)5-9-14/h2-9,15H,10,16H2,1H3.
What are the key properties of 4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline?
4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline has a molecular weight of 304.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)-2-nitroethyl]sulfanylaniline is sourced from PubChem (CID 2826416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).