ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate

C9H14O3S — CID 154943686

IUPACethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1(SC)CC1
InChIInChI=1S/C9H14O3S/c1-3-12-8(11)6-7(10)9(13-2)4-5-9/h3-6H2,1-2H3
InChIKeyAISXIWSJRRGVEV-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.40
Rot. Bonds5

About ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate

ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate (PubChem CID 154943686) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate
PubChem CID154943686
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Nameethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)C1(SC)CC1
InChIInChI=1S/C9H14O3S/c1-3-12-8(11)6-7(10)9(13-2)4-5-9/h3-6H2,1-2H3
InChIKeyAISXIWSJRRGVEV-UHFFFAOYSA-N
XLogP1.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate (CID 154943686) is ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate is CCOC(=O)CC(=O)C1(SC)CC1.
What is the InChIKey of ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate?
The InChIKey is AISXIWSJRRGVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c1-3-12-8(11)6-7(10)9(13-2)4-5-9/h3-6H2,1-2H3.
What are the key properties of ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate?
ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate has a molecular weight of 202.27 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methylsulfanylcyclopropyl)-3-oxopropanoate is sourced from PubChem (CID 154943686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).