ethyl 2-(4-oxopentylsulfanyl)acetate

C9H16O3S — CID 43793934

IUPACethyl 2-(4-oxopentylsulfanyl)acetate
SMILESCCOC(=O)CSCCCC(C)=O
InChIInChI=1S/C9H16O3S/c1-3-12-9(11)7-13-6-4-5-8(2)10/h3-7H2,1-2H3
InChIKeyLATUSGKOSUTWLE-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.65
Rot. Bonds7

About ethyl 2-(4-oxopentylsulfanyl)acetate

ethyl 2-(4-oxopentylsulfanyl)acetate (PubChem CID 43793934) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is ethyl 2-(4-oxopentylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-oxopentylsulfanyl)acetate
PubChem CID43793934
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Nameethyl 2-(4-oxopentylsulfanyl)acetate
SMILESCCOC(=O)CSCCCC(C)=O
InChIInChI=1S/C9H16O3S/c1-3-12-9(11)7-13-6-4-5-8(2)10/h3-7H2,1-2H3
InChIKeyLATUSGKOSUTWLE-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-oxopentylsulfanyl)acetate?
The IUPAC name of ethyl 2-(4-oxopentylsulfanyl)acetate (CID 43793934) is ethyl 2-(4-oxopentylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(4-oxopentylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(4-oxopentylsulfanyl)acetate is CCOC(=O)CSCCCC(C)=O.
What is the InChIKey of ethyl 2-(4-oxopentylsulfanyl)acetate?
The InChIKey is LATUSGKOSUTWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-12-9(11)7-13-6-4-5-8(2)10/h3-7H2,1-2H3.
What are the key properties of ethyl 2-(4-oxopentylsulfanyl)acetate?
ethyl 2-(4-oxopentylsulfanyl)acetate has a molecular weight of 204.29 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-oxopentylsulfanyl)acetate is sourced from PubChem (CID 43793934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).