4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one

C12H20O4S — CID 79417589

IUPAC4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one
SMILESCCC1CCC(=O)C(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C12H20O4S/c1-2-8-3-4-11(13)9(5-8)10-6-17(15,16)7-12(10)14/h8-10,12,14H,2-7H2,1H3
InChIKeyLMHZZKOGOOCVAX-UHFFFAOYSA-N
MW260.35 g/mol
LogP0.79
Rot. Bonds2

About 4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one

4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one (PubChem CID 79417589) has the molecular formula C12H20O4S and a molecular weight of 260.35 g/mol. Its IUPAC name is 4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one.

Molecular Properties

Compound Name4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one
PubChem CID79417589
Molecular FormulaC12H20O4S
Molecular Weight260.35 g/mol
Exact Mass260.11
IUPAC Name4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one
SMILESCCC1CCC(=O)C(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C12H20O4S/c1-2-8-3-4-11(13)9(5-8)10-6-17(15,16)7-12(10)14/h8-10,12,14H,2-7H2,1H3
InChIKeyLMHZZKOGOOCVAX-UHFFFAOYSA-N
XLogP0.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one?
The IUPAC name of 4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one (CID 79417589) is 4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one.
What is the SMILES notation for 4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one?
The canonical SMILES for 4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one is CCC1CCC(=O)C(C2CS(=O)(=O)CC2O)C1.
What is the InChIKey of 4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one?
The InChIKey is LMHZZKOGOOCVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S/c1-2-8-3-4-11(13)9(5-8)10-6-17(15,16)7-12(10)14/h8-10,12,14H,2-7H2,1H3.
What are the key properties of 4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one?
4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one has a molecular weight of 260.35 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)cyclohexan-1-one is sourced from PubChem (CID 79417589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).