3-(2-aminophenyl)-2-methylsulfanylaniline

C13H14N2S — CID 68788842

IUPAC3-(2-aminophenyl)-2-methylsulfanylaniline
SMILESCSc1c(N)cccc1-c1ccccc1N
InChIInChI=1S/C13H14N2S/c1-16-13-10(6-4-8-12(13)15)9-5-2-3-7-11(9)14/h2-8H,14-15H2,1H3
InChIKeyQMXBNLPKQROEOO-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.24
Rot. Bonds2

About 3-(2-aminophenyl)-2-methylsulfanylaniline

3-(2-aminophenyl)-2-methylsulfanylaniline (PubChem CID 68788842) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 3-(2-aminophenyl)-2-methylsulfanylaniline.

Molecular Properties

Compound Name3-(2-aminophenyl)-2-methylsulfanylaniline
PubChem CID68788842
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name3-(2-aminophenyl)-2-methylsulfanylaniline
SMILESCSc1c(N)cccc1-c1ccccc1N
InChIInChI=1S/C13H14N2S/c1-16-13-10(6-4-8-12(13)15)9-5-2-3-7-11(9)14/h2-8H,14-15H2,1H3
InChIKeyQMXBNLPKQROEOO-UHFFFAOYSA-N
XLogP3.24
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-aminophenyl)-2-methylsulfanylaniline?
The IUPAC name of 3-(2-aminophenyl)-2-methylsulfanylaniline (CID 68788842) is 3-(2-aminophenyl)-2-methylsulfanylaniline.
What is the SMILES notation for 3-(2-aminophenyl)-2-methylsulfanylaniline?
The canonical SMILES for 3-(2-aminophenyl)-2-methylsulfanylaniline is CSc1c(N)cccc1-c1ccccc1N.
What is the InChIKey of 3-(2-aminophenyl)-2-methylsulfanylaniline?
The InChIKey is QMXBNLPKQROEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-16-13-10(6-4-8-12(13)15)9-5-2-3-7-11(9)14/h2-8H,14-15H2,1H3.
What are the key properties of 3-(2-aminophenyl)-2-methylsulfanylaniline?
3-(2-aminophenyl)-2-methylsulfanylaniline has a molecular weight of 230.34 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-2-methylsulfanylaniline is sourced from PubChem (CID 68788842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).