3-nitro-5-phenylsulfanylaniline

C12H10N2O2S — CID 700475

IUPAC3-nitro-5-phenylsulfanylaniline
SMILESNc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O2S/c13-9-6-10(14(15)16)8-12(7-9)17-11-4-2-1-3-5-11/h1-8H,13H2
InChIKeyJYUWIOFDMMGBQI-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.33
Rot. Bonds3

About 3-nitro-5-phenylsulfanylaniline

3-nitro-5-phenylsulfanylaniline (PubChem CID 700475) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-nitro-5-phenylsulfanylaniline.

Molecular Properties

Compound Name3-nitro-5-phenylsulfanylaniline
PubChem CID700475
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name3-nitro-5-phenylsulfanylaniline
SMILESNc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2O2S/c13-9-6-10(14(15)16)8-12(7-9)17-11-4-2-1-3-5-11/h1-8H,13H2
InChIKeyJYUWIOFDMMGBQI-UHFFFAOYSA-N
XLogP3.33
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-nitro-5-phenylsulfanylaniline?
The IUPAC name of 3-nitro-5-phenylsulfanylaniline (CID 700475) is 3-nitro-5-phenylsulfanylaniline.
What is the SMILES notation for 3-nitro-5-phenylsulfanylaniline?
The canonical SMILES for 3-nitro-5-phenylsulfanylaniline is Nc1cc(Sc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-phenylsulfanylaniline?
The InChIKey is JYUWIOFDMMGBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c13-9-6-10(14(15)16)8-12(7-9)17-11-4-2-1-3-5-11/h1-8H,13H2.
What are the key properties of 3-nitro-5-phenylsulfanylaniline?
3-nitro-5-phenylsulfanylaniline has a molecular weight of 246.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-phenylsulfanylaniline is sourced from PubChem (CID 700475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).