N-ethyl-2-nitro-3-phenylsulfanylaniline

C14H14N2O2S — CID 80886937

IUPACN-ethyl-2-nitro-3-phenylsulfanylaniline
SMILESCCNc1cccc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O2S/c1-2-15-12-9-6-10-13(14(12)16(17)18)19-11-7-4-3-5-8-11/h3-10,15H,2H2,1H3
InChIKeyLQGNRSOKEVBEMC-UHFFFAOYSA-N
MW274.35 g/mol
LogP4.18
Rot. Bonds5

About N-ethyl-2-nitro-3-phenylsulfanylaniline

N-ethyl-2-nitro-3-phenylsulfanylaniline (PubChem CID 80886937) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is N-ethyl-2-nitro-3-phenylsulfanylaniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-3-phenylsulfanylaniline
PubChem CID80886937
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC NameN-ethyl-2-nitro-3-phenylsulfanylaniline
SMILESCCNc1cccc(Sc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O2S/c1-2-15-12-9-6-10-13(14(12)16(17)18)19-11-7-4-3-5-8-11/h3-10,15H,2H2,1H3
InChIKeyLQGNRSOKEVBEMC-UHFFFAOYSA-N
XLogP4.18
TPSA55.17 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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80888370
N-methyl-2-nitro-3-phenylsulfanylaniline
CID 80887578
N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
CID 80888168
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80873370
N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 80884589
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
CID 107784897
N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80882468
3-(4-chlorophenyl)sulfanyl-N-methyl-2-nitroaniline
CID 80887452
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline
CID 80892997
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
CID 80839797

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-3-phenylsulfanylaniline?
The IUPAC name of N-ethyl-2-nitro-3-phenylsulfanylaniline (CID 80886937) is N-ethyl-2-nitro-3-phenylsulfanylaniline.
What is the SMILES notation for N-ethyl-2-nitro-3-phenylsulfanylaniline?
The canonical SMILES for N-ethyl-2-nitro-3-phenylsulfanylaniline is CCNc1cccc(Sc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-3-phenylsulfanylaniline?
The InChIKey is LQGNRSOKEVBEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-2-15-12-9-6-10-13(14(12)16(17)18)19-11-7-4-3-5-8-11/h3-10,15H,2H2,1H3.
What are the key properties of N-ethyl-2-nitro-3-phenylsulfanylaniline?
N-ethyl-2-nitro-3-phenylsulfanylaniline has a molecular weight of 274.35 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-3-phenylsulfanylaniline is sourced from PubChem (CID 80886937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).