ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate

C13H22O4S — CID 106469801

IUPACethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCCSCC)COCCC1=O
InChIInChI=1S/C13H22O4S/c1-3-17-12(15)13(7-5-9-18-4-2)10-16-8-6-11(13)14/h3-10H2,1-2H3
InChIKeyPAURKUVTTNYOSM-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.06
Rot. Bonds7

About ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate

ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate (PubChem CID 106469801) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate
PubChem CID106469801
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Nameethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate
SMILESCCOC(=O)C1(CCCSCC)COCCC1=O
InChIInChI=1S/C13H22O4S/c1-3-17-12(15)13(7-5-9-18-4-2)10-16-8-6-11(13)14/h3-10H2,1-2H3
InChIKeyPAURKUVTTNYOSM-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate
CID 106469688
2,3,5,6-Tetrahydro-3-carbomethoxy-3-(2-methoxy)ethylthiopyran-4-one
CID 21276494
diethyl 2,6-dimethyl-4-oxotetrahydro-2H-thiopyran-3,5-dicarboxylate
CID 4337865
Ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate
CID 86023825
diethyl (2S,3R,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92140734
diethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260244
diethyl (2R,3S,5S,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260609
diethyl (2R,3S,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260612
diethyl (2S,3S,5R,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92836097
3-(3-Methylsulfanylpropyl)oxane-3-carboxylic acid
CID 105793525
3-(3-Ethylsulfanylpropyl)oxane-3-carboxylic acid
CID 105793611
3-(2-Ethylsulfanylethyl)oxane-3-carboxylic acid
CID 105793618

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate?
The IUPAC name of ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate (CID 106469801) is ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate.
What is the SMILES notation for ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate?
The canonical SMILES for ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate is CCOC(=O)C1(CCCSCC)COCCC1=O.
What is the InChIKey of ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate?
The InChIKey is PAURKUVTTNYOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-3-17-12(15)13(7-5-9-18-4-2)10-16-8-6-11(13)14/h3-10H2,1-2H3.
What are the key properties of ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate?
ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate has a molecular weight of 274.38 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate is sourced from PubChem (CID 106469801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).