butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride

C25H51ClO2S — CID 175902932

IUPACbutyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride
SMILESCCCCCCCCCCCCCC[S+](CCCC)CCCCC(=O)OCC.[Cl-]
InChIInChI=1S/C25H51O2S.ClH/c1-4-7-9-10-11-12-13-14-15-16-17-19-23-28(22-8-5-2)24-20-18-21-25(26)27-6-3;/h4-24H2,1-3H3;1H/q+1;/p-1
InChIKeyKRQFCEMHIZTKSR-UHFFFAOYSA-M
MW451.20 g/mol
LogP4.84
Rot. Bonds22

About butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride

butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride (PubChem CID 175902932) has the molecular formula C25H51ClO2S and a molecular weight of 451.20 g/mol. Its IUPAC name is butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride.

Molecular Properties

Compound Namebutyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride
PubChem CID175902932
Molecular FormulaC25H51ClO2S
Molecular Weight451.20 g/mol
Exact Mass450.33
IUPAC Namebutyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride
SMILESCCCCCCCCCCCCCC[S+](CCCC)CCCCC(=O)OCC.[Cl-]
InChIInChI=1S/C25H51O2S.ClH/c1-4-7-9-10-11-12-13-14-15-16-17-19-23-28(22-8-5-2)24-20-18-21-25(26)27-6-3;/h4-24H2,1-3H3;1H/q+1;/p-1
InChIKeyKRQFCEMHIZTKSR-UHFFFAOYSA-M
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.20
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
ethyl decanoate;methanol
CID 161391102
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;nickel(2+)
CID 162067155
ethyl hexanoate;mercury
CID 174624991
ethyl hexanoate;gallane
CID 174708288
ethyl hexanoate;gadolinium
CID 174444534
ethyl hexanoate;titanium
CID 87406037

Frequently Asked Questions

What is the IUPAC name of butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride?
The IUPAC name of butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride (CID 175902932) is butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride.
What is the SMILES notation for butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride?
The canonical SMILES for butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride is CCCCCCCCCCCCCC[S+](CCCC)CCCCC(=O)OCC.[Cl-].
What is the InChIKey of butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride?
The InChIKey is KRQFCEMHIZTKSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H51O2S.ClH/c1-4-7-9-10-11-12-13-14-15-16-17-19-23-28(22-8-5-2)24-20-18-21-25(26)27-6-3;/h4-24H2,1-3H3;1H/q+1;/p-1.
What are the key properties of butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride?
butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride has a molecular weight of 451.20 g/mol, XLogP of 4.84, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(5-ethoxy-5-oxopentyl)-tetradecylsulfanium chloride is sourced from PubChem (CID 175902932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).