ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate

C15H26O5S — CID 91552686

IUPACethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate
SMILESCCCC(=O)OCC.CCOC(=O)CCC1CCSC1=O
InChIInChI=1S/C9H14O3S.C6H12O2/c1-2-12-8(10)4-3-7-5-6-13-9(7)11;1-3-5-6(7)8-4-2/h7H,2-6H2,1H3;3-5H2,1-2H3
InChIKeyOQRFLKWPGNFVTM-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.96
Rot. Bonds7

About ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate

ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate (PubChem CID 91552686) has the molecular formula C15H26O5S and a molecular weight of 318.44 g/mol. Its IUPAC name is ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate.

Molecular Properties

Compound Nameethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate
PubChem CID91552686
Molecular FormulaC15H26O5S
Molecular Weight318.44 g/mol
Exact Mass318.15
IUPAC Nameethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate
SMILESCCCC(=O)OCC.CCOC(=O)CCC1CCSC1=O
InChIInChI=1S/C9H14O3S.C6H12O2/c1-2-12-8(10)4-3-7-5-6-13-9(7)11;1-3-5-6(7)8-4-2/h7H,2-6H2,1H3;3-5H2,1-2H3
InChIKeyOQRFLKWPGNFVTM-UHFFFAOYSA-N
XLogP2.96
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate?
The IUPAC name of ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate (CID 91552686) is ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate.
What is the SMILES notation for ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate?
The canonical SMILES for ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate is CCCC(=O)OCC.CCOC(=O)CCC1CCSC1=O.
What is the InChIKey of ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate?
The InChIKey is OQRFLKWPGNFVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S.C6H12O2/c1-2-12-8(10)4-3-7-5-6-13-9(7)11;1-3-5-6(7)8-4-2/h7H,2-6H2,1H3;3-5H2,1-2H3.
What are the key properties of ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate?
ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate has a molecular weight of 318.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl butanoate;ethyl 3-(2-oxothiolan-3-yl)propanoate is sourced from PubChem (CID 91552686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).