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

C16H24O4S — CID 11472444

IUPAC3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)CC2CCCCC2)C1=O
InChIInChI=1S/C16H24O4S/c1-10(21-2)8-13-15(18)14(16(19)20-13)12(17)9-11-6-4-3-5-7-11/h10-11,13-14H,3-9H2,1-2H3
InChIKeyQFJNQCQJBIGTPW-UHFFFAOYSA-N
MW312.43 g/mol
LogP2.78
Rot. Bonds6

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

3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (PubChem CID 11472444) has the molecular formula C16H24O4S and a molecular weight of 312.43 g/mol. Its IUPAC name is 3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
PubChem CID11472444
Molecular FormulaC16H24O4S
Molecular Weight312.43 g/mol
Exact Mass312.14
IUPAC Name3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)CC2CCCCC2)C1=O
InChIInChI=1S/C16H24O4S/c1-10(21-2)8-13-15(18)14(16(19)20-13)12(17)9-11-6-4-3-5-7-11/h10-11,13-14H,3-9H2,1-2H3
InChIKeyQFJNQCQJBIGTPW-UHFFFAOYSA-N
XLogP2.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Cyclohexylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11162628
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
3-(Cyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11483391
5-(2-Methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione
CID 11737017
3-(4-Tert-butylcyclohexanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11772630
Ethyl 3-oxo-1-thiaspiro[4.5]decane-2-carboxylate
CID 71254816

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (CID 11472444) is 3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is CSC(C)CC1OC(=O)C(C(=O)CC2CCCCC2)C1=O.
What is the InChIKey of 3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The InChIKey is QFJNQCQJBIGTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4S/c1-10(21-2)8-13-15(18)14(16(19)20-13)12(17)9-11-6-4-3-5-7-11/h10-11,13-14H,3-9H2,1-2H3.
What are the key properties of 3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione has a molecular weight of 312.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11472444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).