3-phenylsulfanylaniline

C12H11NS — CID 23423642

IUPAC3-phenylsulfanylaniline
SMILESNc1cccc(Sc2ccccc2)c1
InChIInChI=1S/C12H11NS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2
InChIKeyJMYWFKZHEPVSIS-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.42
Rot. Bonds2

About 3-phenylsulfanylaniline

3-phenylsulfanylaniline (PubChem CID 23423642) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-phenylsulfanylaniline.

Molecular Properties

Compound Name3-phenylsulfanylaniline
PubChem CID23423642
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name3-phenylsulfanylaniline
SMILESNc1cccc(Sc2ccccc2)c1
InChIInChI=1S/C12H11NS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2
InChIKeyJMYWFKZHEPVSIS-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylaniline?
The IUPAC name of 3-phenylsulfanylaniline (CID 23423642) is 3-phenylsulfanylaniline.
What is the SMILES notation for 3-phenylsulfanylaniline?
The canonical SMILES for 3-phenylsulfanylaniline is Nc1cccc(Sc2ccccc2)c1.
What is the InChIKey of 3-phenylsulfanylaniline?
The InChIKey is JMYWFKZHEPVSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2.
What are the key properties of 3-phenylsulfanylaniline?
3-phenylsulfanylaniline has a molecular weight of 201.29 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylaniline is sourced from PubChem (CID 23423642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).