4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine

C15H23NS — CID 134334273

IUPAC4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine
SMILESC/C=C(/SCC)C1=C(NC)C=CCC(CC)=C1
InChIInChI=1S/C15H23NS/c1-5-12-9-8-10-14(16-4)13(11-12)15(6-2)17-7-3/h6,8,10-11,16H,5,7,9H2,1-4H3/b15-6+
InChIKeyJWBZPDRNGLIYQO-GIDUJCDVSA-N
MW249.42 g/mol
LogP4.41
Rot. Bonds5

About 4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine

4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine (PubChem CID 134334273) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is 4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Name4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine
PubChem CID134334273
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC Name4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine
SMILESC/C=C(/SCC)C1=C(NC)C=CCC(CC)=C1
InChIInChI=1S/C15H23NS/c1-5-12-9-8-10-14(16-4)13(11-12)15(6-2)17-7-3/h6,8,10-11,16H,5,7,9H2,1-4H3/b15-6+
InChIKeyJWBZPDRNGLIYQO-GIDUJCDVSA-N
XLogP4.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of 4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine (CID 134334273) is 4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for 4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for 4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine is C/C=C(/SCC)C1=C(NC)C=CCC(CC)=C1.
What is the InChIKey of 4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is JWBZPDRNGLIYQO-GIDUJCDVSA-N. The full InChI is InChI=1S/C15H23NS/c1-5-12-9-8-10-14(16-4)13(11-12)15(6-2)17-7-3/h6,8,10-11,16H,5,7,9H2,1-4H3/b15-6+.
What are the key properties of 4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine?
4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 249.42 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 134334273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).