3-[2-(4-methylsulfanylphenyl)ethynyl]aniline

C15H13NS — CID 146003705

IUPAC3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
SMILESCSc1ccc(C#Cc2cccc(N)c2)cc1
InChIInChI=1S/C15H13NS/c1-17-15-9-7-12(8-10-15)5-6-13-3-2-4-14(16)11-13/h2-4,7-11H,16H2,1H3
InChIKeyUMYRPYGFPJTJJI-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.39
Rot. Bonds1

About 3-[2-(4-methylsulfanylphenyl)ethynyl]aniline

3-[2-(4-methylsulfanylphenyl)ethynyl]aniline (PubChem CID 146003705) has the molecular formula C15H13NS and a molecular weight of 239.34 g/mol. Its IUPAC name is 3-[2-(4-methylsulfanylphenyl)ethynyl]aniline.

Molecular Properties

Compound Name3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
PubChem CID146003705
Molecular FormulaC15H13NS
Molecular Weight239.34 g/mol
Exact Mass239.08
IUPAC Name3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
SMILESCSc1ccc(C#Cc2cccc(N)c2)cc1
InChIInChI=1S/C15H13NS/c1-17-15-9-7-12(8-10-15)5-6-13-3-2-4-14(16)11-13/h2-4,7-11H,16H2,1H3
InChIKeyUMYRPYGFPJTJJI-UHFFFAOYSA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylsulfanylphenyl)ethynyl]aniline?
The IUPAC name of 3-[2-(4-methylsulfanylphenyl)ethynyl]aniline (CID 146003705) is 3-[2-(4-methylsulfanylphenyl)ethynyl]aniline.
What is the SMILES notation for 3-[2-(4-methylsulfanylphenyl)ethynyl]aniline?
The canonical SMILES for 3-[2-(4-methylsulfanylphenyl)ethynyl]aniline is CSc1ccc(C#Cc2cccc(N)c2)cc1.
What is the InChIKey of 3-[2-(4-methylsulfanylphenyl)ethynyl]aniline?
The InChIKey is UMYRPYGFPJTJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS/c1-17-15-9-7-12(8-10-15)5-6-13-3-2-4-14(16)11-13/h2-4,7-11H,16H2,1H3.
What are the key properties of 3-[2-(4-methylsulfanylphenyl)ethynyl]aniline?
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline has a molecular weight of 239.34 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylsulfanylphenyl)ethynyl]aniline is sourced from PubChem (CID 146003705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).