2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C12H21NO4S — CID 113425834

IUPAC2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC2CCCCC2CO)S1(=O)=O
InChIInChI=1S/C12H21NO4S/c1-12(2)11(15)13(18(12,16)17)7-9-5-3-4-6-10(9)8-14/h9-10,14H,3-8H2,1-2H3
InChIKeyPJUKUKRMYSSKDJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.74
Rot. Bonds3

About 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 113425834) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID113425834
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(CC2CCCCC2CO)S1(=O)=O
InChIInChI=1S/C12H21NO4S/c1-12(2)11(15)13(18(12,16)17)7-9-5-3-4-6-10(9)8-14/h9-10,14H,3-8H2,1-2H3
InChIKeyPJUKUKRMYSSKDJ-UHFFFAOYSA-N
XLogP0.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 113425834) is 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(CC2CCCCC2CO)S1(=O)=O.
What is the InChIKey of 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is PJUKUKRMYSSKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-12(2)11(15)13(18(12,16)17)7-9-5-3-4-6-10(9)8-14/h9-10,14H,3-8H2,1-2H3.
What are the key properties of 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 275.37 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(hydroxymethyl)cyclohexyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 113425834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).