N-methyl-4-nitro-N-phenylsulfanylaniline

C13H12N2O2S — CID 11097305

IUPACN-methyl-4-nitro-N-phenylsulfanylaniline
SMILESCN(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O2S/c1-14(18-13-5-3-2-4-6-13)11-7-9-12(10-8-11)15(16)17/h2-10H,1H3
InChIKeyPIBOUFJUYKYWTR-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.74
Rot. Bonds4

About N-methyl-4-nitro-N-phenylsulfanylaniline

N-methyl-4-nitro-N-phenylsulfanylaniline (PubChem CID 11097305) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is N-methyl-4-nitro-N-phenylsulfanylaniline.

Molecular Properties

Compound NameN-methyl-4-nitro-N-phenylsulfanylaniline
PubChem CID11097305
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC NameN-methyl-4-nitro-N-phenylsulfanylaniline
SMILESCN(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12N2O2S/c1-14(18-13-5-3-2-4-6-13)11-7-9-12(10-8-11)15(16)17/h2-10H,1H3
InChIKeyPIBOUFJUYKYWTR-UHFFFAOYSA-N
XLogP3.74
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-N-phenylsulfanylaniline?
The IUPAC name of N-methyl-4-nitro-N-phenylsulfanylaniline (CID 11097305) is N-methyl-4-nitro-N-phenylsulfanylaniline.
What is the SMILES notation for N-methyl-4-nitro-N-phenylsulfanylaniline?
The canonical SMILES for N-methyl-4-nitro-N-phenylsulfanylaniline is CN(Sc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-4-nitro-N-phenylsulfanylaniline?
The InChIKey is PIBOUFJUYKYWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-14(18-13-5-3-2-4-6-13)11-7-9-12(10-8-11)15(16)17/h2-10H,1H3.
What are the key properties of N-methyl-4-nitro-N-phenylsulfanylaniline?
N-methyl-4-nitro-N-phenylsulfanylaniline has a molecular weight of 260.32 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-N-phenylsulfanylaniline is sourced from PubChem (CID 11097305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).