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

C12H18O4S2 — CID 11335267

IUPAC3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSCCC(=O)C1C(=O)OC(CC(C)SC)C1=O
InChIInChI=1S/C12H18O4S2/c1-7(18-3)6-9-11(14)10(12(15)16-9)8(13)4-5-17-2/h7,9-10H,4-6H2,1-3H3
InChIKeyZXMKOZRAUZGSJY-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.56
Rot. Bonds7

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

3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (PubChem CID 11335267) has the molecular formula C12H18O4S2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.

Molecular Properties

Compound Name3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
PubChem CID11335267
Molecular FormulaC12H18O4S2
Molecular Weight290.41 g/mol
Exact Mass290.06
IUPAC Name3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
SMILESCSCCC(=O)C1C(=O)OC(CC(C)SC)C1=O
InChIInChI=1S/C12H18O4S2/c1-7(18-3)6-9-11(14)10(12(15)16-9)8(13)4-5-17-2/h7,9-10H,4-6H2,1-3H3
InChIKeyZXMKOZRAUZGSJY-UHFFFAOYSA-N
XLogP1.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-methylsulfanylpropanoyl)-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

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-(4-Methylpentanoyl)-5-(2-methylpropyl)oxolane-2,4-dione
CID 11230554
3-(Cyclopropanecarbonyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11276882
3-(4-Cyclohexylbutanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione
CID 11279257
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
Methyl 5-(1-methoxy-1-oxopentan-2-yl)-4-oxothiolane-3-carboxylate
CID 54391374

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The IUPAC name of 3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione (CID 11335267) is 3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione.
What is the SMILES notation for 3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The canonical SMILES for 3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is CSCCC(=O)C1C(=O)OC(CC(C)SC)C1=O.
What is the InChIKey of 3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
The InChIKey is ZXMKOZRAUZGSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S2/c1-7(18-3)6-9-11(14)10(12(15)16-9)8(13)4-5-17-2/h7,9-10H,4-6H2,1-3H3.
What are the key properties of 3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione?
3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione has a molecular weight of 290.41 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropanoyl)-5-(2-methylsulfanylpropyl)oxolane-2,4-dione is sourced from PubChem (CID 11335267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).