ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium

C17H27O2S+ — CID 140759653

IUPACethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium
SMILESCC[S+](C(C)C)C(CCCC(=O)OC)c1ccccc1
InChIInChI=1S/C17H27O2S/c1-5-20(14(2)3)16(12-9-13-17(18)19-4)15-10-7-6-8-11-15/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3/q+1
InChIKeyGUFKYSSPMFRGOB-UHFFFAOYSA-N
MW295.47 g/mol
LogP4.12
Rot. Bonds8

About ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium

ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium (PubChem CID 140759653) has the molecular formula C17H27O2S+ and a molecular weight of 295.47 g/mol. Its IUPAC name is ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium.

Molecular Properties

Compound Nameethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium
PubChem CID140759653
Molecular FormulaC17H27O2S+
Molecular Weight295.47 g/mol
Exact Mass295.17
IUPAC Nameethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium
SMILESCC[S+](C(C)C)C(CCCC(=O)OC)c1ccccc1
InChIInChI=1S/C17H27O2S/c1-5-20(14(2)3)16(12-9-13-17(18)19-4)15-10-7-6-8-11-15/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3/q+1
InChIKeyGUFKYSSPMFRGOB-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5,5-diphenylpentanoate
CID 10923549
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
methyl 5-anilino-5-phenylpentanoate
CID 11818425
dimethyl (3R)-3-[[(1S)-1-phenylethyl]amino]heptanedioate
CID 11822956
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
methyl 8-methoxy-8-phenyloctanoate
CID 170851952
methyl 8-amino-7-phenyloctanoate
CID 10060632
methyl 7-amino-7-phenylheptanoate
CID 139616773
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
methyl 6-(2-phenylpropanoylamino)hexanoate
CID 104916813
methyl 4-[(4-amino-4-phenylbutanoyl)amino]butanoate
CID 63324390

Frequently Asked Questions

What is the IUPAC name of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium?
The IUPAC name of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium (CID 140759653) is ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium.
What is the SMILES notation for ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium?
The canonical SMILES for ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium is CC[S+](C(C)C)C(CCCC(=O)OC)c1ccccc1.
What is the InChIKey of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium?
The InChIKey is GUFKYSSPMFRGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O2S/c1-5-20(14(2)3)16(12-9-13-17(18)19-4)15-10-7-6-8-11-15/h6-8,10-11,14,16H,5,9,12-13H2,1-4H3/q+1.
What are the key properties of ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium?
ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium has a molecular weight of 295.47 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(5-methoxy-5-oxo-1-phenylpentyl)-propan-2-ylsulfanium is sourced from PubChem (CID 140759653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).