(5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione

C23H29NO10S2 — CID 157301402

IUPAC(5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione
SMILESC/C=C1\SC(=O)CC1=O.CCC1OC(=O)CC1=O.CCC1SC(=O)CC1=O.CCN1OC(=O)CC1=O
InChIInChI=1S/C6H8O3.C6H8O2S.C6H6O2S.C5H7NO3/c3*1-2-5-4(7)3-6(8)9-5;1-2-6-4(7)3-5(8)9-6/h2*5H,2-3H2,1H3;2H,3H2,1H3;2-3H2,1H3/b;;5-2-;
InChIKeyBBYHBFDEVHLMPZ-ICIURCLMSA-N
MW543.62 g/mol
LogP2.10
Rot. Bonds3

About (5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione

(5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione (PubChem CID 157301402) has the molecular formula C23H29NO10S2 and a molecular weight of 543.62 g/mol. Its IUPAC name is (5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione
PubChem CID157301402
Molecular FormulaC23H29NO10S2
Molecular Weight543.62 g/mol
Exact Mass543.12
IUPAC Name(5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione
SMILESC/C=C1\SC(=O)CC1=O.CCC1OC(=O)CC1=O.CCC1SC(=O)CC1=O.CCN1OC(=O)CC1=O
InChIInChI=1S/C6H8O3.C6H8O2S.C6H6O2S.C5H7NO3/c3*1-2-5-4(7)3-6(8)9-5;1-2-6-4(7)3-5(8)9-6/h2*5H,2-3H2,1H3;2H,3H2,1H3;2-3H2,1H3/b;;5-2-;
InChIKeyBBYHBFDEVHLMPZ-ICIURCLMSA-N
XLogP2.10
TPSA158.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione with MolForge

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Related Compounds

ethane;5-ethyloxolane-2,4-dione
CID 143055068
(5R)-5-(hydroxymethyl)oxolane-2,4-dione
CID 131848654
5-(3-triethoxysilylpropyl)oxolane-2,4-dione
CID 140781108
2-ethyl-3-hexyl-4-methyl-2,5-dihydropyran-6-one
CID 15685031
5-[(2-methylpropan-2-yl)oxymethyl]thiolane-2,4-dione
CID 157142632
(5S,6S)-6-ethyl-5-methyloxane-2,4-dione
CID 71503715
(5S)-5,6-dimethyloxane-2,4-dione;pentane
CID 170769466
5,6-dimethyloxane-2,4-dione
CID 22962073
3-ethyloxiran-2-one
CID 21297762
(5S)-5-methyloxolane-2,4-dione
CID 67483929
(5R)-5-methyloxolane-2,4-dione
CID 130687098
(4R)-4-ethyloxetan-2-one
CID 14325240

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione?
The IUPAC name of (5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione (CID 157301402) is (5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione.
What is the SMILES notation for (5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione?
The canonical SMILES for (5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione is C/C=C1\SC(=O)CC1=O.CCC1OC(=O)CC1=O.CCC1SC(=O)CC1=O.CCN1OC(=O)CC1=O.
What is the InChIKey of (5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione?
The InChIKey is BBYHBFDEVHLMPZ-ICIURCLMSA-N. The full InChI is InChI=1S/C6H8O3.C6H8O2S.C6H6O2S.C5H7NO3/c3*1-2-5-4(7)3-6(8)9-5;1-2-6-4(7)3-5(8)9-6/h2*5H,2-3H2,1H3;2H,3H2,1H3;2-3H2,1H3/b;;5-2-;.
What are the key properties of (5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione?
(5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione has a molecular weight of 543.62 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-ethylidenethiolane-2,4-dione;2-ethyl-1,2-oxazolidine-3,5-dione;5-ethyloxolane-2,4-dione;5-ethylthiolane-2,4-dione is sourced from PubChem (CID 157301402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).