dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium

C25H51O2S+ — CID 6453539

IUPACdodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium
SMILESCCCCCCCCCCCC[S+](CC)CCC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H51O2S/c1-5-9-11-12-13-14-15-16-17-18-21-28(8-4)22-20-25(26)27-23-24(7-3)19-10-6-2/h24H,5-23H2,1-4H3/q+1
InChIKeyRTRRBPLRQRFEMZ-UHFFFAOYSA-N
MW415.75 g/mol
LogP7.70
Rot. Bonds21

About dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium

dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium (PubChem CID 6453539) has the molecular formula C25H51O2S+ and a molecular weight of 415.75 g/mol. Its IUPAC name is dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium.

Molecular Properties

Compound Namedodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium
PubChem CID6453539
Molecular FormulaC25H51O2S+
Molecular Weight415.75 g/mol
Exact Mass415.36
IUPAC Namedodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium
SMILESCCCCCCCCCCCC[S+](CC)CCC(=O)OCC(CC)CCCC
InChIInChI=1S/C25H51O2S/c1-5-9-11-12-13-14-15-16-17-18-21-28(8-4)22-20-25(26)27-23-24(7-3)19-10-6-2/h24H,5-23H2,1-4H3/q+1
InChIKeyRTRRBPLRQRFEMZ-UHFFFAOYSA-N
XLogP7.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.75
LogP ≤ 57.70
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

Propanoic acid, 3,3'-thiobis-, didodecyl ester
CID 31250
Acetic acid, 2,2'-thiobis-, 1,1'-bis(2-ethylhexyl) ester
CID 91160
Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-ethylhexyl) ester
CID 112063
Acetic acid, 2,2'-thiobis-, 1,1'-diisooctyl ester
CID 121662
2-Ethylhexyl [(oxan-2-yl)sulfanyl]acetate
CID 21049669
2-Decyltetradecyl 3-[3-(2-decyltetradecoxy)-3-oxopropyl]sulfanylpropanoate
CID 85573958
Propanoic acid, 3,3'-thiobis-, 1,1'-diisooctyl ester
CID 117836
1,14-Bis(2-ethylhexyl) 4,11-dimethyl-5,10-dioxa-3,12-dithiatetradecanedioate
CID 163360414
Acetic acid, [(trioctylstannyl)thio]-, 2-ethylhexyl ester
CID 94601
2-Ethylhexyl ((tributylstannyl)thio)acetate
CID 3015329
Dioctyl thiodipropionate
CID 13624481
Bis(2-ethylhexyl) 2,2'-(methylenebis(thio))bisacetate
CID 44152884

Frequently Asked Questions

What is the IUPAC name of dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium?
The IUPAC name of dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium (CID 6453539) is dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium.
What is the SMILES notation for dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium?
The canonical SMILES for dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium is CCCCCCCCCCCC[S+](CC)CCC(=O)OCC(CC)CCCC.
What is the InChIKey of dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium?
The InChIKey is RTRRBPLRQRFEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51O2S/c1-5-9-11-12-13-14-15-16-17-18-21-28(8-4)22-20-25(26)27-23-24(7-3)19-10-6-2/h24H,5-23H2,1-4H3/q+1.
What are the key properties of dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium?
dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium has a molecular weight of 415.75 g/mol, XLogP of 7.70, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-ethyl-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanium is sourced from PubChem (CID 6453539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).