ethyl 5-ethoxy-5-sulfanylidenepentanoate

C9H16O3S — CID 54196447

IUPACethyl 5-ethoxy-5-sulfanylidenepentanoate
SMILESCCOC(=O)CCCC(=S)OCC
InChIInChI=1S/C9H16O3S/c1-3-11-8(10)6-5-7-9(13)12-4-2/h3-7H2,1-2H3
InChIKeyPMDJKFQVJCGAHT-UHFFFAOYSA-N
MW204.29 g/mol
LogP2.08
Rot. Bonds6

About ethyl 5-ethoxy-5-sulfanylidenepentanoate

ethyl 5-ethoxy-5-sulfanylidenepentanoate (PubChem CID 54196447) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 5-ethoxy-5-sulfanylidenepentanoate.

Molecular Properties

Compound Nameethyl 5-ethoxy-5-sulfanylidenepentanoate
PubChem CID54196447
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethyl 5-ethoxy-5-sulfanylidenepentanoate
SMILESCCOC(=O)CCCC(=S)OCC
InChIInChI=1S/C9H16O3S/c1-3-11-8(10)6-5-7-9(13)12-4-2/h3-7H2,1-2H3
InChIKeyPMDJKFQVJCGAHT-UHFFFAOYSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O,5-O-diethyl pentanebis(thioate)
CID 15562620
diethyl hexanedioate
CID 160747628
diethyl icosanedioate
CID 5058538
dipotassium bis(5-ethoxy-5-oxopentanoate)
CID 141062236
5-ethoxy-5-oxopentanoic acid;pentanedioic acid
CID 161278417
5-ethoxy-5-oxopentaneperoxoic acid
CID 15430781
diethyl 6-methylideneundecanedioate
CID 57123077
1-O-ethyl 5-O-(methoxymethyl) pentanedioate
CID 174421826
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl hexanoate;zirconium(2+)
CID 161370000
ethyl hexanoate;tungsten
CID 175314088
ethyl hexanoate;nickel(2+)
CID 162067155

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-5-sulfanylidenepentanoate?
The IUPAC name of ethyl 5-ethoxy-5-sulfanylidenepentanoate (CID 54196447) is ethyl 5-ethoxy-5-sulfanylidenepentanoate.
What is the SMILES notation for ethyl 5-ethoxy-5-sulfanylidenepentanoate?
The canonical SMILES for ethyl 5-ethoxy-5-sulfanylidenepentanoate is CCOC(=O)CCCC(=S)OCC.
What is the InChIKey of ethyl 5-ethoxy-5-sulfanylidenepentanoate?
The InChIKey is PMDJKFQVJCGAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-11-8(10)6-5-7-9(13)12-4-2/h3-7H2,1-2H3.
What are the key properties of ethyl 5-ethoxy-5-sulfanylidenepentanoate?
ethyl 5-ethoxy-5-sulfanylidenepentanoate has a molecular weight of 204.29 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-5-sulfanylidenepentanoate is sourced from PubChem (CID 54196447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).