4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline

C14H14N2O3S — CID 63649231

IUPAC4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline
SMILESCSc1ccc(OCc2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H14N2O3S/c1-20-12-5-3-11(4-6-12)19-9-10-2-7-13(15)14(8-10)16(17)18/h2-8H,9,15H2,1H3
InChIKeySGONIFWOIGCBRW-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.48
Rot. Bonds5

About 4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline

4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline (PubChem CID 63649231) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline
PubChem CID63649231
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline
SMILESCSc1ccc(OCc2ccc(N)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H14N2O3S/c1-20-12-5-3-11(4-6-12)19-9-10-2-7-13(15)14(8-10)16(17)18/h2-8H,9,15H2,1H3
InChIKeySGONIFWOIGCBRW-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

4-[(4-fluorophenyl)methoxy]-2-nitroaniline
CID 69306114
4-[(3-ethoxyphenoxy)methyl]-2-nitroaniline
CID 62335610
4-[(4-methylsulfanylphenyl)methoxy]benzene-1,2-diamine
CID 69309683
4-(butoxymethyl)-2-nitroaniline
CID 62195712
2-fluoro-1-[(4-methylsulfanylphenoxy)methyl]-3-nitrobenzene
CID 107348730
4-[(2-methoxy-4-methylphenoxy)methyl]-2-nitroaniline
CID 62195314
methyl 3-[(4-amino-3-nitrophenoxy)methyl]benzoate
CID 10662091
(4-amino-3-nitrophenyl)methanethiol
CID 21319287
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269
3-[(4-methylsulfanylphenoxy)methyl]aniline;3-[(4-methylsulfonylphenoxy)methyl]aniline
CID 158657006
2-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]ethanamine
CID 105350932
2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline?
The IUPAC name of 4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline (CID 63649231) is 4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline.
What is the SMILES notation for 4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline?
The canonical SMILES for 4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline is CSc1ccc(OCc2ccc(N)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline?
The InChIKey is SGONIFWOIGCBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-20-12-5-3-11(4-6-12)19-9-10-2-7-13(15)14(8-10)16(17)18/h2-8H,9,15H2,1H3.
What are the key properties of 4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline?
4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline 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 4-[(4-methylsulfanylphenoxy)methyl]-2-nitroaniline is sourced from PubChem (CID 63649231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).