3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine

C15H15NOS2 — CID 55246355

IUPAC3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCSc1ccc(OCc2sccc2C#CCN)cc1
InChIInChI=1S/C15H15NOS2/c1-18-14-6-4-13(5-7-14)17-11-15-12(3-2-9-16)8-10-19-15/h4-8,10H,9,11,16H2,1H3
InChIKeyIJEWVUPSXVGWCI-UHFFFAOYSA-N
MW289.43 g/mol
LogP3.36
Rot. Bonds4

About 3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine

3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (PubChem CID 55246355) has the molecular formula C15H15NOS2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
PubChem CID55246355
Molecular FormulaC15H15NOS2
Molecular Weight289.43 g/mol
Exact Mass289.06
IUPAC Name3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
SMILESCSc1ccc(OCc2sccc2C#CCN)cc1
InChIInChI=1S/C15H15NOS2/c1-18-14-6-4-13(5-7-14)17-11-15-12(3-2-9-16)8-10-19-15/h4-8,10H,9,11,16H2,1H3
InChIKeyIJEWVUPSXVGWCI-UHFFFAOYSA-N
XLogP3.36
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine (CID 55246355) is 3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is CSc1ccc(OCc2sccc2C#CCN)cc1.
What is the InChIKey of 3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
The InChIKey is IJEWVUPSXVGWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS2/c1-18-14-6-4-13(5-7-14)17-11-15-12(3-2-9-16)8-10-19-15/h4-8,10H,9,11,16H2,1H3.
What are the key properties of 3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine?
3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine has a molecular weight of 289.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine is sourced from PubChem (CID 55246355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).