2,4,6-tris(prop-2-enylsulfanyl)aniline

C15H19NS3 — CID 70396918

IUPAC2,4,6-tris(prop-2-enylsulfanyl)aniline
SMILESC=CCSc1cc(SCC=C)c(N)c(SCC=C)c1
InChIInChI=1S/C15H19NS3/c1-4-7-17-12-10-13(18-8-5-2)15(16)14(11-12)19-9-6-3/h4-6,10-11H,1-3,7-9,16H2
InChIKeyZPCOJGCNEBMLIG-UHFFFAOYSA-N
MW309.53 g/mol
LogP5.10
Rot. Bonds9

About 2,4,6-tris(prop-2-enylsulfanyl)aniline

2,4,6-tris(prop-2-enylsulfanyl)aniline (PubChem CID 70396918) has the molecular formula C15H19NS3 and a molecular weight of 309.53 g/mol. Its IUPAC name is 2,4,6-tris(prop-2-enylsulfanyl)aniline.

Molecular Properties

Compound Name2,4,6-tris(prop-2-enylsulfanyl)aniline
PubChem CID70396918
Molecular FormulaC15H19NS3
Molecular Weight309.53 g/mol
Exact Mass309.07
IUPAC Name2,4,6-tris(prop-2-enylsulfanyl)aniline
SMILESC=CCSc1cc(SCC=C)c(N)c(SCC=C)c1
InChIInChI=1S/C15H19NS3/c1-4-7-17-12-10-13(18-8-5-2)15(16)14(11-12)19-9-6-3/h4-6,10-11H,1-3,7-9,16H2
InChIKeyZPCOJGCNEBMLIG-UHFFFAOYSA-N
XLogP5.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(prop-2-enylsulfanyl)aniline?
The IUPAC name of 2,4,6-tris(prop-2-enylsulfanyl)aniline (CID 70396918) is 2,4,6-tris(prop-2-enylsulfanyl)aniline.
What is the SMILES notation for 2,4,6-tris(prop-2-enylsulfanyl)aniline?
The canonical SMILES for 2,4,6-tris(prop-2-enylsulfanyl)aniline is C=CCSc1cc(SCC=C)c(N)c(SCC=C)c1.
What is the InChIKey of 2,4,6-tris(prop-2-enylsulfanyl)aniline?
The InChIKey is ZPCOJGCNEBMLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS3/c1-4-7-17-12-10-13(18-8-5-2)15(16)14(11-12)19-9-6-3/h4-6,10-11H,1-3,7-9,16H2.
What are the key properties of 2,4,6-tris(prop-2-enylsulfanyl)aniline?
2,4,6-tris(prop-2-enylsulfanyl)aniline has a molecular weight of 309.53 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(prop-2-enylsulfanyl)aniline is sourced from PubChem (CID 70396918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).