1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one

C8H15NO4S — CID 104520504

IUPAC1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CC(CO)C1)S(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-6(14(2,12)13)8(11)9-3-7(4-9)5-10/h6-7,10H,3-5H2,1-2H3
InChIKeyYHBRXXIHUGZFSH-UHFFFAOYSA-N
MW221.28 g/mol
LogP-1.13
Rot. Bonds3

About 1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one

1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 104520504) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID104520504
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(C(=O)N1CC(CO)C1)S(C)(=O)=O
InChIInChI=1S/C8H15NO4S/c1-6(14(2,12)13)8(11)9-3-7(4-9)5-10/h6-7,10H,3-5H2,1-2H3
InChIKeyYHBRXXIHUGZFSH-UHFFFAOYSA-N
XLogP-1.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one (CID 104520504) is 1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one is CC(C(=O)N1CC(CO)C1)S(C)(=O)=O.
What is the InChIKey of 1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is YHBRXXIHUGZFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-6(14(2,12)13)8(11)9-3-7(4-9)5-10/h6-7,10H,3-5H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one?
1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 221.28 g/mol, XLogP of -1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)azetidin-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 104520504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).