3-(2-methylsulfanylphenyl)aniline

C13H13NS — CID 68788837

IUPAC3-(2-methylsulfanylphenyl)aniline
SMILESCSc1ccccc1-c1cccc(N)c1
InChIInChI=1S/C13H13NS/c1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-9H,14H2,1H3
InChIKeyQHLPRSPBYWTJIW-UHFFFAOYSA-N
MW215.32 g/mol
LogP3.66
Rot. Bonds2

About 3-(2-methylsulfanylphenyl)aniline

3-(2-methylsulfanylphenyl)aniline (PubChem CID 68788837) has the molecular formula C13H13NS and a molecular weight of 215.32 g/mol. Its IUPAC name is 3-(2-methylsulfanylphenyl)aniline.

Molecular Properties

Compound Name3-(2-methylsulfanylphenyl)aniline
PubChem CID68788837
Molecular FormulaC13H13NS
Molecular Weight215.32 g/mol
Exact Mass215.08
IUPAC Name3-(2-methylsulfanylphenyl)aniline
SMILESCSc1ccccc1-c1cccc(N)c1
InChIInChI=1S/C13H13NS/c1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-9H,14H2,1H3
InChIKeyQHLPRSPBYWTJIW-UHFFFAOYSA-N
XLogP3.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-methylsulfanylphenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylphenyl)aniline?
The IUPAC name of 3-(2-methylsulfanylphenyl)aniline (CID 68788837) is 3-(2-methylsulfanylphenyl)aniline.
What is the SMILES notation for 3-(2-methylsulfanylphenyl)aniline?
The canonical SMILES for 3-(2-methylsulfanylphenyl)aniline is CSc1ccccc1-c1cccc(N)c1.
What is the InChIKey of 3-(2-methylsulfanylphenyl)aniline?
The InChIKey is QHLPRSPBYWTJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NS/c1-15-13-8-3-2-7-12(13)10-5-4-6-11(14)9-10/h2-9H,14H2,1H3.
What are the key properties of 3-(2-methylsulfanylphenyl)aniline?
3-(2-methylsulfanylphenyl)aniline has a molecular weight of 215.32 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfanylphenyl)aniline is sourced from PubChem (CID 68788837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).