5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline

C14H14N2O3S — CID 67972358

IUPAC5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1ccc(SCc2cccc([N+](=O)[O-])c2)c(N)c1
InChIInChI=1S/C14H14N2O3S/c1-19-12-5-6-14(13(15)8-12)20-9-10-3-2-4-11(7-10)16(17)18/h2-8H,9,15H2,1H3
InChIKeyPDOPQXWGKBWPKZ-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.48
Rot. Bonds5

About 5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline

5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline (PubChem CID 67972358) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
PubChem CID67972358
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline
SMILESCOc1ccc(SCc2cccc([N+](=O)[O-])c2)c(N)c1
InChIInChI=1S/C14H14N2O3S/c1-19-12-5-6-14(13(15)8-12)20-9-10-3-2-4-11(7-10)16(17)18/h2-8H,9,15H2,1H3
InChIKeyPDOPQXWGKBWPKZ-UHFFFAOYSA-N
XLogP3.48
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.48
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'}

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Related Compounds

3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
CID 143409987
2-methoxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-nitrobenzene
CID 165353760
2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
CID 62506493
6-methoxy-2-[(3-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 2650606
6-methoxy-4-methyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884349
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
5-(2,4-dimethoxyphenyl)-3-[(3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 48837560
4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 81152423
1-[bromo-[(4-methoxyphenyl)methylsulfanyl]methyl]-3-nitrobenzene
CID 67574968
1-methoxy-3-[(4-methoxyphenyl)methylsulfanyl]-2-nitrobenzene
CID 141445508
8-[(3-nitrophenyl)methylsulfanyl]quinoline
CID 2326150
3-[(2-amino-5-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 79515162

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline (CID 67972358) is 5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline is COc1ccc(SCc2cccc([N+](=O)[O-])c2)c(N)c1.
What is the InChIKey of 5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is PDOPQXWGKBWPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-19-12-5-6-14(13(15)8-12)20-9-10-3-2-4-11(7-10)16(17)18/h2-8H,9,15H2,1H3.
What are the key properties of 5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline?
5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 290.34 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(3-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 67972358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).