1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone

C9H17NO2S — CID 66105998

IUPAC1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
SMILESCC(CO)CSCC(=O)N1CCC1
InChIInChI=1S/C9H17NO2S/c1-8(5-11)6-13-7-9(12)10-3-2-4-10/h8,11H,2-7H2,1H3
InChIKeyNUWMYGVFZBOMKP-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.58
Rot. Bonds5

About 1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone

1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone (PubChem CID 66105998) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
PubChem CID66105998
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
SMILESCC(CO)CSCC(=O)N1CCC1
InChIInChI=1S/C9H17NO2S/c1-8(5-11)6-13-7-9(12)10-3-2-4-10/h8,11H,2-7H2,1H3
InChIKeyNUWMYGVFZBOMKP-UHFFFAOYSA-N
XLogP0.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-amino-2-methylpropyl)sulfanyl-1-(azetidin-1-yl)ethanone
CID 66227467
1-(azepan-1-yl)-2-(2,3-dihydroxypropylsulfanyl)ethanone
CID 79682454
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-piperazin-1-ylpropan-1-one
CID 66102738
2-(3-aminobutylsulfanyl)-1-(azetidin-1-yl)ethanone
CID 66234627
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-piperidin-1-ylethanone
CID 14367450
1-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
CID 66104302
2-(1-hydroxypropan-2-ylsulfanyl)-1-piperidin-1-ylethanone
CID 115659711
2-amino-3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylpropanoic acid
CID 43176433
2-(3-methylbutylsulfanyl)-1-piperidin-1-ylethanone
CID 146333641
1-(azetidin-1-yl)-2-methylsulfanylethanone
CID 128928827
2-[(3-hydroxy-2-methylpropyl)amino]-1-piperidin-1-ylethanone
CID 65036162
2-(3-aminobutylsulfanyl)-1-(azocan-1-yl)ethanone
CID 66232817

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone (CID 66105998) is 1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone is CC(CO)CSCC(=O)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone?
The InChIKey is NUWMYGVFZBOMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(5-11)6-13-7-9(12)10-3-2-4-10/h8,11H,2-7H2,1H3.
What are the key properties of 1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone?
1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone has a molecular weight of 203.31 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone is sourced from PubChem (CID 66105998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).