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

C11H18O4S — CID 79416681

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1C1CS(=O)(=O)CC1O
InChIInChI=1S/C11H18O4S/c12-10-5-3-1-2-4-8(10)9-6-16(14,15)7-11(9)13/h8-9,11,13H,1-7H2
InChIKeyYUCJAOLBBMIXST-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.54
Rot. Bonds1

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

2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one (PubChem CID 79416681) has the molecular formula C11H18O4S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one
PubChem CID79416681
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1C1CS(=O)(=O)CC1O
InChIInChI=1S/C11H18O4S/c12-10-5-3-1-2-4-8(10)9-6-16(14,15)7-11(9)13/h8-9,11,13H,1-7H2
InChIKeyYUCJAOLBBMIXST-UHFFFAOYSA-N
XLogP0.54
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one (CID 79416681) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one is O=C1CCCCCC1C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one?
The InChIKey is YUCJAOLBBMIXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c12-10-5-3-1-2-4-8(10)9-6-16(14,15)7-11(9)13/h8-9,11,13H,1-7H2.
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one has a molecular weight of 246.33 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)cycloheptan-1-one is sourced from PubChem (CID 79416681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).