3-(1-phenylethylsulfanyl)aniline

C14H15NS — CID 23120267

IUPAC3-(1-phenylethylsulfanyl)aniline
SMILESCC(Sc1cccc(N)c1)c1ccccc1
InChIInChI=1S/C14H15NS/c1-11(12-6-3-2-4-7-12)16-14-9-5-8-13(15)10-14/h2-11H,15H2,1H3
InChIKeyRMXGLJXRILYHTK-UHFFFAOYSA-N
MW229.35 g/mol
LogP4.12
Rot. Bonds3

About 3-(1-phenylethylsulfanyl)aniline

3-(1-phenylethylsulfanyl)aniline (PubChem CID 23120267) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-(1-phenylethylsulfanyl)aniline.

Molecular Properties

Compound Name3-(1-phenylethylsulfanyl)aniline
PubChem CID23120267
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name3-(1-phenylethylsulfanyl)aniline
SMILESCC(Sc1cccc(N)c1)c1ccccc1
InChIInChI=1S/C14H15NS/c1-11(12-6-3-2-4-7-12)16-14-9-5-8-13(15)10-14/h2-11H,15H2,1H3
InChIKeyRMXGLJXRILYHTK-UHFFFAOYSA-N
XLogP4.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 54.12
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-(1-phenylethylsulfanyl)aniline?
The IUPAC name of 3-(1-phenylethylsulfanyl)aniline (CID 23120267) is 3-(1-phenylethylsulfanyl)aniline.
What is the SMILES notation for 3-(1-phenylethylsulfanyl)aniline?
The canonical SMILES for 3-(1-phenylethylsulfanyl)aniline is CC(Sc1cccc(N)c1)c1ccccc1.
What is the InChIKey of 3-(1-phenylethylsulfanyl)aniline?
The InChIKey is RMXGLJXRILYHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS/c1-11(12-6-3-2-4-7-12)16-14-9-5-8-13(15)10-14/h2-11H,15H2,1H3.
What are the key properties of 3-(1-phenylethylsulfanyl)aniline?
3-(1-phenylethylsulfanyl)aniline has a molecular weight of 229.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylethylsulfanyl)aniline is sourced from PubChem (CID 23120267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).