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

C11H18O4S — CID 79416775

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C11H18O4S/c1-7-2-3-10(12)8(4-7)9-5-16(14,15)6-11(9)13/h7-9,11,13H,2-6H2,1H3
InChIKeyUMFUCVWQQMSLBX-UHFFFAOYSA-N
MW246.33 g/mol
LogP0.40
Rot. Bonds1

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

2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one (PubChem CID 79416775) 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)-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one
PubChem CID79416775
Molecular FormulaC11H18O4S
Molecular Weight246.33 g/mol
Exact Mass246.09
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one
SMILESCC1CCC(=O)C(C2CS(=O)(=O)CC2O)C1
InChIInChI=1S/C11H18O4S/c1-7-2-3-10(12)8(4-7)9-5-16(14,15)6-11(9)13/h7-9,11,13H,2-6H2,1H3
InChIKeyUMFUCVWQQMSLBX-UHFFFAOYSA-N
XLogP0.40
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 ≤ 50.40
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)-4-methylcyclohexan-1-one?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one (CID 79416775) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one is CC1CCC(=O)C(C2CS(=O)(=O)CC2O)C1.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one?
The InChIKey is UMFUCVWQQMSLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4S/c1-7-2-3-10(12)8(4-7)9-5-16(14,15)6-11(9)13/h7-9,11,13H,2-6H2,1H3.
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)-4-methylcyclohexan-1-one has a molecular weight of 246.33 g/mol, XLogP of 0.40, 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)-4-methylcyclohexan-1-one is sourced from PubChem (CID 79416775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).