2-nitro-4-(2-phenylsulfanylethoxy)aniline

C14H14N2O3S — CID 21496502

IUPAC2-nitro-4-(2-phenylsulfanylethoxy)aniline
SMILESNc1ccc(OCCSc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S/c15-13-7-6-11(10-14(13)16(17)18)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,15H2
InChIKeyNOQREQYCIABMJY-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.35
Rot. Bonds6

About 2-nitro-4-(2-phenylsulfanylethoxy)aniline

2-nitro-4-(2-phenylsulfanylethoxy)aniline (PubChem CID 21496502) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-nitro-4-(2-phenylsulfanylethoxy)aniline.

Molecular Properties

Compound Name2-nitro-4-(2-phenylsulfanylethoxy)aniline
PubChem CID21496502
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name2-nitro-4-(2-phenylsulfanylethoxy)aniline
SMILESNc1ccc(OCCSc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3S/c15-13-7-6-11(10-14(13)16(17)18)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,15H2
InChIKeyNOQREQYCIABMJY-UHFFFAOYSA-N
XLogP3.35
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-nitro-4-(2-phenylsulfanylethoxy)aniline?
The IUPAC name of 2-nitro-4-(2-phenylsulfanylethoxy)aniline (CID 21496502) is 2-nitro-4-(2-phenylsulfanylethoxy)aniline.
What is the SMILES notation for 2-nitro-4-(2-phenylsulfanylethoxy)aniline?
The canonical SMILES for 2-nitro-4-(2-phenylsulfanylethoxy)aniline is Nc1ccc(OCCSc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-4-(2-phenylsulfanylethoxy)aniline?
The InChIKey is NOQREQYCIABMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c15-13-7-6-11(10-14(13)16(17)18)19-8-9-20-12-4-2-1-3-5-12/h1-7,10H,8-9,15H2.
What are the key properties of 2-nitro-4-(2-phenylsulfanylethoxy)aniline?
2-nitro-4-(2-phenylsulfanylethoxy)aniline has a molecular weight of 290.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-(2-phenylsulfanylethoxy)aniline is sourced from PubChem (CID 21496502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).