azetidin-1-yl(methylsulfinyl)methanone

C5H9NO2S — CID 163386122

IUPACazetidin-1-yl(methylsulfinyl)methanone
SMILESCS(=O)C(=O)N1CCC1
InChIInChI=1S/C5H9NO2S/c1-9(8)5(7)6-3-2-4-6/h2-4H2,1H3
InChIKeyYHMSAYTUWAMZTD-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.19
Rot. Bonds

About azetidin-1-yl(methylsulfinyl)methanone

azetidin-1-yl(methylsulfinyl)methanone (PubChem CID 163386122) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is azetidin-1-yl(methylsulfinyl)methanone.

Molecular Properties

Compound Nameazetidin-1-yl(methylsulfinyl)methanone
PubChem CID163386122
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Nameazetidin-1-yl(methylsulfinyl)methanone
SMILESCS(=O)C(=O)N1CCC1
InChIInChI=1S/C5H9NO2S/c1-9(8)5(7)6-3-2-4-6/h2-4H2,1H3
InChIKeyYHMSAYTUWAMZTD-UHFFFAOYSA-N
XLogP0.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-(azetidin-1-yl)ethanone
CID 14061673
piperidin-1-yl(propylsulfinyl)methanone
CID 163841053
cyclopropylmethylsulfinyl(piperidin-1-yl)methanone
CID 163386132
1-(5-amino-1,5-diazocan-1-yl)ethanone
CID 170317022
ethene;1-pyrrolidin-1-ylethanone
CID 155736333
[4-(piperidine-1-carbonyl)phenyl] methanesulfinate
CID 20715962
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
1-(azetidin-1-yl)but-2-yn-1-one
CID 130809190
ethyl azetidine-1-carboxylate
CID 14088501
N-propan-2-ylazetidine-1-carboxamide
CID 126972093
1-(azetidin-1-yl)-2-methylsulfanylethanone
CID 128928827
ethane;pyrrolidine-1-carboxamide
CID 144643607

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl(methylsulfinyl)methanone?
The IUPAC name of azetidin-1-yl(methylsulfinyl)methanone (CID 163386122) is azetidin-1-yl(methylsulfinyl)methanone.
What is the SMILES notation for azetidin-1-yl(methylsulfinyl)methanone?
The canonical SMILES for azetidin-1-yl(methylsulfinyl)methanone is CS(=O)C(=O)N1CCC1.
What is the InChIKey of azetidin-1-yl(methylsulfinyl)methanone?
The InChIKey is YHMSAYTUWAMZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-9(8)5(7)6-3-2-4-6/h2-4H2,1H3.
What are the key properties of azetidin-1-yl(methylsulfinyl)methanone?
azetidin-1-yl(methylsulfinyl)methanone has a molecular weight of 147.20 g/mol, XLogP of 0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl(methylsulfinyl)methanone is sourced from PubChem (CID 163386122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).