ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate

C13H22O4S — CID 114268762

IUPACethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate
SMILESCCOC(=O)C1(CCSC(C)C)COCCC1=O
InChIInChI=1S/C13H22O4S/c1-4-17-12(15)13(6-8-18-10(2)3)9-16-7-5-11(13)14/h10H,4-9H2,1-3H3
InChIKeyGIAYLSBMTBISJB-UHFFFAOYSA-N
MW274.38 g/mol
LogP2.06
Rot. Bonds6

About ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate

ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate (PubChem CID 114268762) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate
PubChem CID114268762
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Nameethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate
SMILESCCOC(=O)C1(CCSC(C)C)COCCC1=O
InChIInChI=1S/C13H22O4S/c1-4-17-12(15)13(6-8-18-10(2)3)9-16-7-5-11(13)14/h10H,4-9H2,1-3H3
InChIKeyGIAYLSBMTBISJB-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 14792538
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CID 129756581
[2-Methylsulfanyl-1-(2-oxooxan-3-yl)ethyl] acetate
CID 134894627
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
Ethyl 3-Oxo-3-(tetrahydro-2H-thiopyran-4-yl)propanoate
CID 69929626
Hexyl 4-oxo-2-sulfanyloxane-3-carboxylate
CID 145843051
diethyl 2,6-dimethyl-4-oxotetrahydro-2H-thiopyran-3,5-dicarboxylate
CID 4337865
1-O-ethyl 5-O-methyl 2-acetyl-2-butylsulfanylcarbothioylpentanedioate
CID 11759842
Ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate
CID 79965678
Ethyl 2-acetyl-6-ethylsulfanyl-2-methylhexanoate
CID 86023825
diethyl (2S,3R,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92140734

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate?
The IUPAC name of ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate (CID 114268762) is ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate is CCOC(=O)C1(CCSC(C)C)COCCC1=O.
What is the InChIKey of ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate?
The InChIKey is GIAYLSBMTBISJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-4-17-12(15)13(6-8-18-10(2)3)9-16-7-5-11(13)14/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate?
ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate has a molecular weight of 274.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-(2-propan-2-ylsulfanylethyl)oxane-3-carboxylate is sourced from PubChem (CID 114268762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).