4-(2-phenylethylsulfanyl)aniline

C14H15NS — CID 15717143

IUPAC4-(2-phenylethylsulfanyl)aniline
SMILESNc1ccc(SCCc2ccccc2)cc1
InChIInChI=1S/C14H15NS/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12/h1-9H,10-11,15H2
InChIKeyXGHWTYUSTAHKKN-UHFFFAOYSA-N
MW229.35 g/mol
LogP3.60
Rot. Bonds4

About 4-(2-phenylethylsulfanyl)aniline

4-(2-phenylethylsulfanyl)aniline (PubChem CID 15717143) has the molecular formula C14H15NS and a molecular weight of 229.35 g/mol. Its IUPAC name is 4-(2-phenylethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(2-phenylethylsulfanyl)aniline
PubChem CID15717143
Molecular FormulaC14H15NS
Molecular Weight229.35 g/mol
Exact Mass229.09
IUPAC Name4-(2-phenylethylsulfanyl)aniline
SMILESNc1ccc(SCCc2ccccc2)cc1
InChIInChI=1S/C14H15NS/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12/h1-9H,10-11,15H2
InChIKeyXGHWTYUSTAHKKN-UHFFFAOYSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 53.60
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 4-(2-phenylethylsulfanyl)aniline?
The IUPAC name of 4-(2-phenylethylsulfanyl)aniline (CID 15717143) is 4-(2-phenylethylsulfanyl)aniline.
What is the SMILES notation for 4-(2-phenylethylsulfanyl)aniline?
The canonical SMILES for 4-(2-phenylethylsulfanyl)aniline is Nc1ccc(SCCc2ccccc2)cc1.
What is the InChIKey of 4-(2-phenylethylsulfanyl)aniline?
The InChIKey is XGHWTYUSTAHKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NS/c15-13-6-8-14(9-7-13)16-11-10-12-4-2-1-3-5-12/h1-9H,10-11,15H2.
What are the key properties of 4-(2-phenylethylsulfanyl)aniline?
4-(2-phenylethylsulfanyl)aniline has a molecular weight of 229.35 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethylsulfanyl)aniline is sourced from PubChem (CID 15717143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).