1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one

C10H19NO2S — CID 144912268

IUPAC1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCS(=O)CC1CNC1
InChIInChI=1S/C10H19NO2S/c1-8(2)10(12)3-4-14(13)7-9-5-11-6-9/h8-9,11H,3-7H2,1-2H3
InChIKeyQSOOSUAQRKQQOV-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.57
Rot. Bonds6

About 1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one

1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one (PubChem CID 144912268) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one
PubChem CID144912268
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one
SMILESCC(C)C(=O)CCS(=O)CC1CNC1
InChIInChI=1S/C10H19NO2S/c1-8(2)10(12)3-4-14(13)7-9-5-11-6-9/h8-9,11H,3-7H2,1-2H3
InChIKeyQSOOSUAQRKQQOV-UHFFFAOYSA-N
XLogP0.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Azetidin-3-ylmethylsulfinyl)-4,4-dimethylpentan-3-one
CID 118332981
4-(Azetidin-3-ylmethylsulfinyl)butan-2-one
CID 118335446
3-(Azetidin-3-ylmethylsulfinyl)-2-methylpropanamide
CID 81196603
1-(Azetidin-3-yl)-4-propan-2-ylsulfonylbutan-2-one
CID 106736551
1-(Azetidin-3-yl)-4-ethylsulfonylbutan-2-one
CID 106736552
1-(Azetidin-3-yl)-4-tert-butylsulfonylbutan-2-one
CID 106736553
1-(Azetidin-3-yl)-4-propylsulfonylbutan-2-one
CID 106736554
1-(Azetidin-3-yl)-3-propan-2-ylsulfonylpropan-1-one
CID 106736568
1-(Azetidin-3-yl)-3-ethylsulfonylpropan-1-one
CID 106736569
1-(Azetidin-3-yl)-3-tert-butylsulfonylpropan-1-one
CID 106736570
1-(Azetidin-3-yl)-3-propylsulfonylpropan-1-one
CID 106736571
2-Methyl-1-(methylamino)-5-propan-2-ylsulfonylpentan-3-one
CID 106736607

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one?
The IUPAC name of 1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one (CID 144912268) is 1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one.
What is the SMILES notation for 1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one?
The canonical SMILES for 1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one is CC(C)C(=O)CCS(=O)CC1CNC1.
What is the InChIKey of 1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one?
The InChIKey is QSOOSUAQRKQQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(2)10(12)3-4-14(13)7-9-5-11-6-9/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one?
1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one has a molecular weight of 217.33 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethylsulfinyl)-4-methylpentan-3-one is sourced from PubChem (CID 144912268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).