2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene

C14H22O2S — CID 177213936

IUPAC2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene
SMILESC=C(OCC)C1=CCCC=C1COCCSC
InChIInChI=1S/C14H22O2S/c1-4-16-12(2)14-8-6-5-7-13(14)11-15-9-10-17-3/h7-8H,2,4-6,9-11H2,1,3H3
InChIKeyDNLFYQPSPFBBPI-UHFFFAOYSA-N
MW254.39 g/mol
LogP3.56
Rot. Bonds8

About 2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene

2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene (PubChem CID 177213936) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene
PubChem CID177213936
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene
SMILESC=C(OCC)C1=CCCC=C1COCCSC
InChIInChI=1S/C14H22O2S/c1-4-16-12(2)14-8-6-5-7-13(14)11-15-9-10-17-3/h7-8H,2,4-6,9-11H2,1,3H3
InChIKeyDNLFYQPSPFBBPI-UHFFFAOYSA-N
XLogP3.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene (CID 177213936) is 2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene is C=C(OCC)C1=CCCC=C1COCCSC.
What is the InChIKey of 2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene?
The InChIKey is DNLFYQPSPFBBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-4-16-12(2)14-8-6-5-7-13(14)11-15-9-10-17-3/h7-8H,2,4-6,9-11H2,1,3H3.
What are the key properties of 2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene?
2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene has a molecular weight of 254.39 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxyethenyl)-3-(2-methylsulfanylethoxymethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 177213936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).