9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione

C21H28O3S — CID 91533264

IUPAC9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC2(CCCS(=O)C2)CC1=O
InChIInChI=1S/C21H28O3S/c1-4-15-9-14(3)10-16(5-2)19(15)20-17(22)11-21(12-18(20)23)7-6-8-25(24)13-21/h9-10,20H,4-8,11-13H2,1-3H3
InChIKeyMHVLTQSMZVDELG-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.66
Rot. Bonds3

About 9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione

9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione (PubChem CID 91533264) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is 9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione.

Molecular Properties

Compound Name9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione
PubChem CID91533264
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Name9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)CC2(CCCS(=O)C2)CC1=O
InChIInChI=1S/C21H28O3S/c1-4-15-9-14(3)10-16(5-2)19(15)20-17(22)11-21(12-18(20)23)7-6-8-25(24)13-21/h9-10,20H,4-8,11-13H2,1-3H3
InChIKeyMHVLTQSMZVDELG-UHFFFAOYSA-N
XLogP3.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione?
The IUPAC name of 9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione (CID 91533264) is 9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione.
What is the SMILES notation for 9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione?
The canonical SMILES for 9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione is CCc1cc(C)cc(CC)c1C1C(=O)CC2(CCCS(=O)C2)CC1=O.
What is the InChIKey of 9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione?
The InChIKey is MHVLTQSMZVDELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3S/c1-4-15-9-14(3)10-16(5-2)19(15)20-17(22)11-21(12-18(20)23)7-6-8-25(24)13-21/h9-10,20H,4-8,11-13H2,1-3H3.
What are the key properties of 9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione?
9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione has a molecular weight of 360.52 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-diethyl-4-methylphenyl)-2-oxo-2λ4-thiaspiro[5.5]undecane-8,10-dione is sourced from PubChem (CID 91533264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).