12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane

C25H41F5OS2 — CID 162744675

IUPAC12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane
SMILESCCOCCSCCCCCCCCCCCCS(C)(CC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H41F5OS2/c1-4-31-16-18-32-17-14-12-10-8-6-7-9-11-13-15-19-33(3,5-2)25-23(29)21(27)20(26)22(28)24(25)30/h4-19H2,1-3H3
InChIKeyHJRQSFQUIGGTBO-UHFFFAOYSA-N
MW516.73 g/mol
LogP8.87
Rot. Bonds19

About 12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane

12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane (PubChem CID 162744675) has the molecular formula C25H41F5OS2 and a molecular weight of 516.73 g/mol. Its IUPAC name is 12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane.

Molecular Properties

Compound Name12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane
PubChem CID162744675
Molecular FormulaC25H41F5OS2
Molecular Weight516.73 g/mol
Exact Mass516.25
IUPAC Name12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane
SMILESCCOCCSCCCCCCCCCCCCS(C)(CC)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H41F5OS2/c1-4-31-16-18-32-17-14-12-10-8-6-7-9-11-13-15-19-33(3,5-2)25-23(29)21(27)20(26)22(28)24(25)30/h4-19H2,1-3H3
InChIKeyHJRQSFQUIGGTBO-UHFFFAOYSA-N
XLogP8.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane?
The IUPAC name of 12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane (CID 162744675) is 12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane.
What is the SMILES notation for 12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane?
The canonical SMILES for 12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane is CCOCCSCCCCCCCCCCCCS(C)(CC)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane?
The InChIKey is HJRQSFQUIGGTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F5OS2/c1-4-31-16-18-32-17-14-12-10-8-6-7-9-11-13-15-19-33(3,5-2)25-23(29)21(27)20(26)22(28)24(25)30/h4-19H2,1-3H3.
What are the key properties of 12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane?
12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane has a molecular weight of 516.73 g/mol, XLogP of 8.87, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-ethoxyethylsulfanyl)dodecyl-ethyl-methyl-(2,3,4,5,6-pentafluorophenyl)-λ4-sulfane is sourced from PubChem (CID 162744675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).