3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione

C15H22O4S — CID 11483391

IUPAC3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)C2CCCCC2)C1=O
InChIInChI=1S/C15H22O4S/c1-9(20-2)8-11-14(17)12(15(18)19-11)13(16)10-6-4-3-5-7-10/h9-12H,3-8H2,1-2H3
InChIKeyFUQHEEFEDPRNDQ-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.39
Rot. Bonds5

About 3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione

3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (PubChem CID 11483391) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
PubChem CID11483391
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)C2CCCCC2)C1=O
InChIInChI=1S/C15H22O4S/c1-9(20-2)8-11-14(17)12(15(18)19-11)13(16)10-6-4-3-5-7-10/h9-12H,3-8H2,1-2H3
InChIKeyFUQHEEFEDPRNDQ-UHFFFAOYSA-N
XLogP2.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.39
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

Ethyl 5-(5-ethoxy-5-oxo-pentyl)-4-oxo-tetrahydrothiophene-3-carboxylate
CID 458301
(2-Cyclohexyl-1-methylsulfanyl-2-oxoethyl) acetate
CID 85817565
3-(Tetrahydrothiophen-2-ylmethyl)-tetrahydrofuran-2,4-dione
CID 129741784
3-(4-Cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11162628
3-(3-Methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11241920
3-(Cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11276882
3-(4-Cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11279257
3-(2-Cyclohexylacetyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11300482
3-(Cyclohexanecarbonyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11334621
3-(3-Methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11335267
5-(2-Methylsulfanylpropyl)-3-(2,2,3,3-tetramethylcyclopropanecarbonyl)oxolane-2,4-dione
CID 11335954
5-(2-Methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione
CID 11392032

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (CID 11483391) is 3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is CSC(C)CC1OC(=O)C(C(=O)C2CCCCC2)C1=O.
What is the InChIKey of 3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The InChIKey is FUQHEEFEDPRNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-9(20-2)8-11-14(17)12(15(18)19-11)13(16)10-6-4-3-5-7-10/h9-12H,3-8H2,1-2H3.
What are the key properties of 3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione has a molecular weight of 298.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11483391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).