2-methoxy-4-(2-nitrophenyl)sulfanylaniline

C13H12N2O3S — CID 877482

IUPAC2-methoxy-4-(2-nitrophenyl)sulfanylaniline
SMILESCOc1cc(Sc2ccccc2[N+](=O)[O-])ccc1N
InChIInChI=1S/C13H12N2O3S/c1-18-12-8-9(6-7-10(12)14)19-13-5-3-2-4-11(13)15(16)17/h2-8H,14H2,1H3
InChIKeyNABYJASVNMEUOX-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.34
Rot. Bonds4

About 2-methoxy-4-(2-nitrophenyl)sulfanylaniline

2-methoxy-4-(2-nitrophenyl)sulfanylaniline (PubChem CID 877482) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-methoxy-4-(2-nitrophenyl)sulfanylaniline.

Molecular Properties

Compound Name2-methoxy-4-(2-nitrophenyl)sulfanylaniline
PubChem CID877482
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-methoxy-4-(2-nitrophenyl)sulfanylaniline
SMILESCOc1cc(Sc2ccccc2[N+](=O)[O-])ccc1N
InChIInChI=1S/C13H12N2O3S/c1-18-12-8-9(6-7-10(12)14)19-13-5-3-2-4-11(13)15(16)17/h2-8H,14H2,1H3
InChIKeyNABYJASVNMEUOX-UHFFFAOYSA-N
XLogP3.34
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(2-nitrophenyl)sulfanylaniline?
The IUPAC name of 2-methoxy-4-(2-nitrophenyl)sulfanylaniline (CID 877482) is 2-methoxy-4-(2-nitrophenyl)sulfanylaniline.
What is the SMILES notation for 2-methoxy-4-(2-nitrophenyl)sulfanylaniline?
The canonical SMILES for 2-methoxy-4-(2-nitrophenyl)sulfanylaniline is COc1cc(Sc2ccccc2[N+](=O)[O-])ccc1N.
What is the InChIKey of 2-methoxy-4-(2-nitrophenyl)sulfanylaniline?
The InChIKey is NABYJASVNMEUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-12-8-9(6-7-10(12)14)19-13-5-3-2-4-11(13)15(16)17/h2-8H,14H2,1H3.
What are the key properties of 2-methoxy-4-(2-nitrophenyl)sulfanylaniline?
2-methoxy-4-(2-nitrophenyl)sulfanylaniline has a molecular weight of 276.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(2-nitrophenyl)sulfanylaniline is sourced from PubChem (CID 877482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).