5-decyl-3,5-dimethylthiolane-2,4-dione

C16H28O2S — CID 91220304

IUPAC5-decyl-3,5-dimethylthiolane-2,4-dione
SMILESCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
InChIInChI=1S/C16H28O2S/c1-4-5-6-7-8-9-10-11-12-16(3)14(17)13(2)15(18)19-16/h13H,4-12H2,1-3H3
InChIKeyMFIOMTDDBHTONV-UHFFFAOYSA-N
MW284.46 g/mol
LogP4.75
Rot. Bonds9

About 5-decyl-3,5-dimethylthiolane-2,4-dione

5-decyl-3,5-dimethylthiolane-2,4-dione (PubChem CID 91220304) has the molecular formula C16H28O2S and a molecular weight of 284.46 g/mol. Its IUPAC name is 5-decyl-3,5-dimethylthiolane-2,4-dione.

Molecular Properties

Compound Name5-decyl-3,5-dimethylthiolane-2,4-dione
PubChem CID91220304
Molecular FormulaC16H28O2S
Molecular Weight284.46 g/mol
Exact Mass284.18
IUPAC Name5-decyl-3,5-dimethylthiolane-2,4-dione
SMILESCCCCCCCCCCC1(C)SC(=O)C(C)C1=O
InChIInChI=1S/C16H28O2S/c1-4-5-6-7-8-9-10-11-12-16(3)14(17)13(2)15(18)19-16/h13H,4-12H2,1-3H3
InChIKeyMFIOMTDDBHTONV-UHFFFAOYSA-N
XLogP4.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-decyl-3,5-dimethylthiolane-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

5-butyl-3,5-dimethylthiolane-2,4-dione
CID 90795208
(5R)-5-decyl-4-hydroxy-3,5-dimethylthiophen-2-one
CID 136502772
(5R)-5-hexyl-4,5-dimethylthiophen-2-one
CID 59131231
(5R)-5-hexyl-4-hydroxy-5-methylthiophen-2-one
CID 135449011
(2R,4R)-2-tert-butyl-4-hexyl-4-methyl-1,3-oxathiolan-5-one
CID 11357372
5-methyl-5-octyl-3,3-bis(prop-2-enyl)thiolane-2,4-dione
CID 11738801
methyl [(2R)-2-methyl-2-octyl-5-oxothiophen-3-yl] carbonate
CID 10040479
2-decyl-2,3,4-trimethyl-5-methylidenethiophene
CID 142075084
(3Z)-5-methyl-5-octyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)thiolane-2,4-dione
CID 135499822
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
(5R)-4-(4-chlorobutoxy)-5-methyl-5-octylthiophen-2-one
CID 10246217
4-heptyl-4-methyl-3-propan-2-ylpiperidine-2,6-dione
CID 79320763

Frequently Asked Questions

What is the IUPAC name of 5-decyl-3,5-dimethylthiolane-2,4-dione?
The IUPAC name of 5-decyl-3,5-dimethylthiolane-2,4-dione (CID 91220304) is 5-decyl-3,5-dimethylthiolane-2,4-dione.
What is the SMILES notation for 5-decyl-3,5-dimethylthiolane-2,4-dione?
The canonical SMILES for 5-decyl-3,5-dimethylthiolane-2,4-dione is CCCCCCCCCCC1(C)SC(=O)C(C)C1=O.
What is the InChIKey of 5-decyl-3,5-dimethylthiolane-2,4-dione?
The InChIKey is MFIOMTDDBHTONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2S/c1-4-5-6-7-8-9-10-11-12-16(3)14(17)13(2)15(18)19-16/h13H,4-12H2,1-3H3.
What are the key properties of 5-decyl-3,5-dimethylthiolane-2,4-dione?
5-decyl-3,5-dimethylthiolane-2,4-dione has a molecular weight of 284.46 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-3,5-dimethylthiolane-2,4-dione is sourced from PubChem (CID 91220304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).