2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene

C15H22OS — CID 155395518

IUPAC2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene
SMILESCCOC1=CCC=C(C(C)SC=C(C)C)C=C1
InChIInChI=1S/C15H22OS/c1-5-16-15-8-6-7-14(9-10-15)13(4)17-11-12(2)3/h7-11,13H,5-6H2,1-4H3
InChIKeyXLKJXANESKIQMA-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.84
Rot. Bonds5

About 2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene

2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene (PubChem CID 155395518) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene
PubChem CID155395518
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene
SMILESCCOC1=CCC=C(C(C)SC=C(C)C)C=C1
InChIInChI=1S/C15H22OS/c1-5-16-15-8-6-7-14(9-10-15)13(4)17-11-12(2)3/h7-11,13H,5-6H2,1-4H3
InChIKeyXLKJXANESKIQMA-UHFFFAOYSA-N
XLogP4.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene?
The IUPAC name of 2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene (CID 155395518) is 2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene?
The canonical SMILES for 2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene is CCOC1=CCC=C(C(C)SC=C(C)C)C=C1.
What is the InChIKey of 2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene?
The InChIKey is XLKJXANESKIQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-5-16-15-8-6-7-14(9-10-15)13(4)17-11-12(2)3/h7-11,13H,5-6H2,1-4H3.
What are the key properties of 2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene?
2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene has a molecular weight of 250.41 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[1-(2-methylprop-1-enylsulfanyl)ethyl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 155395518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).