(3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one

C5H9NO4S — CID 56612044

IUPAC(3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one
SMILESCS(=O)(=O)[C@H]1NC(=O)[C@@H]1CO
InChIInChI=1S/C5H9NO4S/c1-11(9,10)5-3(2-7)4(8)6-5/h3,5,7H,2H2,1H3,(H,6,8)/t3-,5+/m0/s1
InChIKeyRHRKYELMYBDALK-WVZVXSGGSA-N
MW179.20 g/mol
LogP-1.90
Rot. Bonds2

About (3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one

(3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one (PubChem CID 56612044) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is (3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one
PubChem CID56612044
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name(3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one
SMILESCS(=O)(=O)[C@H]1NC(=O)[C@@H]1CO
InChIInChI=1S/C5H9NO4S/c1-11(9,10)5-3(2-7)4(8)6-5/h3,5,7H,2H2,1H3,(H,6,8)/t3-,5+/m0/s1
InChIKeyRHRKYELMYBDALK-WVZVXSGGSA-N
XLogP-1.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-1.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one?
The IUPAC name of (3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one (CID 56612044) is (3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one.
What is the SMILES notation for (3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one?
The canonical SMILES for (3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one is CS(=O)(=O)[C@H]1NC(=O)[C@@H]1CO.
What is the InChIKey of (3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one?
The InChIKey is RHRKYELMYBDALK-WVZVXSGGSA-N. The full InChI is InChI=1S/C5H9NO4S/c1-11(9,10)5-3(2-7)4(8)6-5/h3,5,7H,2H2,1H3,(H,6,8)/t3-,5+/m0/s1.
What are the key properties of (3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one?
(3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one has a molecular weight of 179.20 g/mol, XLogP of -1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(hydroxymethyl)-4-methylsulfonylazetidin-2-one is sourced from PubChem (CID 56612044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).