ethyl 2-(3-oxopropylsulfanyl)acetate

C7H12O3S — CID 3023493

IUPACethyl 2-(3-oxopropylsulfanyl)acetate
SMILESCCOC(=O)CSCCC=O
InChIInChI=1S/C7H12O3S/c1-2-10-7(9)6-11-5-3-4-8/h4H,2-3,5-6H2,1H3
InChIKeyJKLATJRPTDVTHX-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.87
Rot. Bonds6

About ethyl 2-(3-oxopropylsulfanyl)acetate

ethyl 2-(3-oxopropylsulfanyl)acetate (PubChem CID 3023493) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl 2-(3-oxopropylsulfanyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-oxopropylsulfanyl)acetate
PubChem CID3023493
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl 2-(3-oxopropylsulfanyl)acetate
SMILESCCOC(=O)CSCCC=O
InChIInChI=1S/C7H12O3S/c1-2-10-7(9)6-11-5-3-4-8/h4H,2-3,5-6H2,1H3
InChIKeyJKLATJRPTDVTHX-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-oxopropylsulfanyl)acetate?
The IUPAC name of ethyl 2-(3-oxopropylsulfanyl)acetate (CID 3023493) is ethyl 2-(3-oxopropylsulfanyl)acetate.
What is the SMILES notation for ethyl 2-(3-oxopropylsulfanyl)acetate?
The canonical SMILES for ethyl 2-(3-oxopropylsulfanyl)acetate is CCOC(=O)CSCCC=O.
What is the InChIKey of ethyl 2-(3-oxopropylsulfanyl)acetate?
The InChIKey is JKLATJRPTDVTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-2-10-7(9)6-11-5-3-4-8/h4H,2-3,5-6H2,1H3.
What are the key properties of ethyl 2-(3-oxopropylsulfanyl)acetate?
ethyl 2-(3-oxopropylsulfanyl)acetate has a molecular weight of 176.24 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-oxopropylsulfanyl)acetate is sourced from PubChem (CID 3023493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).