5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione

C12H18O4S — CID 11737017

IUPAC5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione
SMILESCSCCC(=O)C1C(=O)OC(CC(C)C)C1=O
InChIInChI=1S/C12H18O4S/c1-7(2)6-9-11(14)10(12(15)16-9)8(13)4-5-17-3/h7,9-10H,4-6H2,1-3H3
InChIKeyOPFXRDYPLQECFG-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.47
Rot. Bonds6

About 5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione

5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione (PubChem CID 11737017) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione.

Molecular Properties

Compound Name5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione
PubChem CID11737017
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione
SMILESCSCCC(=O)C1C(=O)OC(CC(C)C)C1=O
InChIInChI=1S/C12H18O4S/c1-7(2)6-9-11(14)10(12(15)16-9)8(13)4-5-17-3/h7,9-10H,4-6H2,1-3H3
InChIKeyOPFXRDYPLQECFG-UHFFFAOYSA-N
XLogP1.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.47
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-(6-Ethoxycarbonylhexyl)tetrahydrofuran-2,4-dione
CID 11391207
3-(Tetrahydrothiophen-2-ylmethyl)-tetrahydrofuran-2,4-dione
CID 129741784
S-[[(2S,4R)-4-heptyl-5-oxooxolan-2-yl]methyl] ethanethioate
CID 11022039
3-(4-Methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11230554
3-(3-Methylbutanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11241920
Thioacetic acid S-((2R,4R)-4-heptyl-5-oxo-tetrahydrofuran-2-ylmethyl)ester
CID 11254299
3-(Cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11276882
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione?
The IUPAC name of 5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione (CID 11737017) is 5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione.
What is the SMILES notation for 5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione?
The canonical SMILES for 5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione is CSCCC(=O)C1C(=O)OC(CC(C)C)C1=O.
What is the InChIKey of 5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione?
The InChIKey is OPFXRDYPLQECFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-7(2)6-9-11(14)10(12(15)16-9)8(13)4-5-17-3/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione?
5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione has a molecular weight of 258.34 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropyl)-3-(3-methylsulfanylpropanoyl)oxolane-2,4-dione is sourced from PubChem (CID 11737017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).