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

C13H18O5S — CID 11392032

IUPAC5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)C2CCCO2)C1=O
InChIInChI=1S/C13H18O5S/c1-7(19-2)6-9-12(15)10(13(16)18-9)11(14)8-4-3-5-17-8/h7-10H,3-6H2,1-2H3
InChIKeyPGLOGPGIKSZVHL-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.99
Rot. Bonds5

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

5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione (PubChem CID 11392032) has the molecular formula C13H18O5S and a molecular weight of 286.35 g/mol. Its IUPAC name is 5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione.

Molecular Properties

Compound Name5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione
PubChem CID11392032
Molecular FormulaC13H18O5S
Molecular Weight286.35 g/mol
Exact Mass286.09
IUPAC Name5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione
SMILESCSC(C)CC1OC(=O)C(C(=O)C2CCCO2)C1=O
InChIInChI=1S/C13H18O5S/c1-7(19-2)6-9-12(15)10(13(16)18-9)11(14)8-4-3-5-17-8/h7-10H,3-6H2,1-2H3
InChIKeyPGLOGPGIKSZVHL-UHFFFAOYSA-N
XLogP0.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(Tetrahydrothiophen-2-ylmethyl)-tetrahydrofuran-2,4-dione
CID 129741784
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-Methylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione
CID 11414128
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
Methyl 4-oxo-2-(thiolan-3-yl)oxolane-3-carboxylate
CID 164646658

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione?
The IUPAC name of 5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione (CID 11392032) is 5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione.
What is the SMILES notation for 5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione?
The canonical SMILES for 5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione is CSC(C)CC1OC(=O)C(C(=O)C2CCCO2)C1=O.
What is the InChIKey of 5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione?
The InChIKey is PGLOGPGIKSZVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5S/c1-7(19-2)6-9-12(15)10(13(16)18-9)11(14)8-4-3-5-17-8/h7-10H,3-6H2,1-2H3.
What are the key properties of 5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione?
5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione has a molecular weight of 286.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylsulfanylpropyl)-3-(oxolane-2-carbonyl)oxolane-2,4-dione is sourced from PubChem (CID 11392032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).