ethyl 3-ethylsulfanyl-3-oxopropanoate

C7H12O3S — CID 12644135

IUPACethyl 3-ethylsulfanyl-3-oxopropanoate
SMILESCCOC(=O)CC(=O)SCC
InChIInChI=1S/C7H12O3S/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
InChIKeyHDAJKOCYHHYWBH-UHFFFAOYSA-N
MW176.24 g/mol
LogP1.22
Rot. Bonds4

About ethyl 3-ethylsulfanyl-3-oxopropanoate

ethyl 3-ethylsulfanyl-3-oxopropanoate (PubChem CID 12644135) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl 3-ethylsulfanyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-ethylsulfanyl-3-oxopropanoate
PubChem CID12644135
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Nameethyl 3-ethylsulfanyl-3-oxopropanoate
SMILESCCOC(=O)CC(=O)SCC
InChIInChI=1S/C7H12O3S/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3
InChIKeyHDAJKOCYHHYWBH-UHFFFAOYSA-N
XLogP1.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 61592
CID 61592
CID 85519
CID 85519
CID 109982
CID 109982
CID 3058933
CID 3058933
CID 240320
CID 240320
CID 3016224
CID 3016224
CID 222484
CID 222484
CID 11275181
CID 11275181
CID 474266
CID 474266
CID 20588112
CID 20588112
CID 3023493
CID 3023493
CID 551219
CID 551219

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethylsulfanyl-3-oxopropanoate?
The IUPAC name of ethyl 3-ethylsulfanyl-3-oxopropanoate (CID 12644135) is ethyl 3-ethylsulfanyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-ethylsulfanyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-ethylsulfanyl-3-oxopropanoate is CCOC(=O)CC(=O)SCC.
What is the InChIKey of ethyl 3-ethylsulfanyl-3-oxopropanoate?
The InChIKey is HDAJKOCYHHYWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 3-ethylsulfanyl-3-oxopropanoate?
ethyl 3-ethylsulfanyl-3-oxopropanoate has a molecular weight of 176.24 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethylsulfanyl-3-oxopropanoate is sourced from PubChem (CID 12644135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).