cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane

C25H48OS2 — CID 162744443

IUPACcyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane
SMILESCCOCCCSCCCCCCCCCCCS(C)(CC)C1=CCCC=C1
InChIInChI=1S/C25H48OS2/c1-4-26-21-18-23-27-22-16-11-9-7-6-8-10-12-17-24-28(3,5-2)25-19-14-13-15-20-25/h14,19-20H,4-13,15-18,21-24H2,1-3H3
InChIKeyHLSQQLGILGYFHT-UHFFFAOYSA-N
MW428.79 g/mol
LogP8.35
Rot. Bonds19

About cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane

cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane (PubChem CID 162744443) has the molecular formula C25H48OS2 and a molecular weight of 428.79 g/mol. Its IUPAC name is cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane.

Molecular Properties

Compound Namecyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane
PubChem CID162744443
Molecular FormulaC25H48OS2
Molecular Weight428.79 g/mol
Exact Mass428.31
IUPAC Namecyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane
SMILESCCOCCCSCCCCCCCCCCCS(C)(CC)C1=CCCC=C1
InChIInChI=1S/C25H48OS2/c1-4-26-21-18-23-27-22-16-11-9-7-6-8-10-12-17-24-28(3,5-2)25-19-14-13-15-20-25/h14,19-20H,4-13,15-18,21-24H2,1-3H3
InChIKeyHLSQQLGILGYFHT-UHFFFAOYSA-N
XLogP8.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.79
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-4-ethenyl-17-(2-ethoxyethylsulfanyl)-2-fluoroheptadeca-1,3-diene
CID 162744523
(3Z)-16-(3-ethoxypropylsulfanyl)-4-methylsulfanylhexadeca-1,3-diene
CID 162744274
2-[11-(3-Methoxypropoxy)undecylsulfanyl]cyclohexa-1,3-diene
CID 162744405
2-[12-(Cyclohexa-1,5-dien-1-yl-ethyl-methyl-lambda4-sulfanyl)dodecylsulfanyl]ethanol
CID 162744514

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane?
The IUPAC name of cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane (CID 162744443) is cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane.
What is the SMILES notation for cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane?
The canonical SMILES for cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane is CCOCCCSCCCCCCCCCCCS(C)(CC)C1=CCCC=C1.
What is the InChIKey of cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane?
The InChIKey is HLSQQLGILGYFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48OS2/c1-4-26-21-18-23-27-22-16-11-9-7-6-8-10-12-17-24-28(3,5-2)25-19-14-13-15-20-25/h14,19-20H,4-13,15-18,21-24H2,1-3H3.
What are the key properties of cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane?
cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane has a molecular weight of 428.79 g/mol, XLogP of 8.35, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,5-dien-1-yl-[11-(3-ethoxypropylsulfanyl)undecyl]-ethyl-methyl-λ4-sulfane is sourced from PubChem (CID 162744443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).