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

C12H16O4S — CID 11276882

IUPAC3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)C2CC2)C1=O
InChIInChI=1S/C12H16O4S/c1-6(17-2)5-8-11(14)9(12(15)16-8)10(13)7-3-4-7/h6-9H,3-5H2,1-2H3
InChIKeyPPQLAGKOOZLBDC-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.22
Rot. Bonds5

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

3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (PubChem CID 11276882) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
PubChem CID11276882
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)C2CC2)C1=O
InChIInChI=1S/C12H16O4S/c1-6(17-2)5-8-11(14)9(12(15)16-8)10(13)7-3-4-7/h6-9H,3-5H2,1-2H3
InChIKeyPPQLAGKOOZLBDC-UHFFFAOYSA-N
XLogP1.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.22
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
3-(Tetrahydrothiophen-2-ylmethyl)-tetrahydrofuran-2,4-dione
CID 129741784
3-(3-Methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11241920
3-(4-Cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11279257
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-(2-Cyclohexylacetyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11472444
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
3-[2-(2-Pentylcyclopropyl)acetyl]oxolane-2,4-dione
CID 54346406

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (CID 11276882) is 3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is CSC(C)CC1OC(=O)C(C(=O)C2CC2)C1=O.
What is the InChIKey of 3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The InChIKey is PPQLAGKOOZLBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-6(17-2)5-8-11(14)9(12(15)16-8)10(13)7-3-4-7/h6-9H,3-5H2,1-2H3.
What are the key properties of 3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione has a molecular weight of 256.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11276882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).