(2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one

C10H19NO2S — CID 99778456

IUPAC(2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@@H](C)C(=O)N1CC(C(C)(C)O)C1
InChIInChI=1S/C10H19NO2S/c1-7(14-4)9(12)11-5-8(6-11)10(2,3)13/h7-8,13H,5-6H2,1-4H3/t7-/m0/s1
InChIKeySNFHBOMIBBXABQ-ZETCQYMHSA-N
MW217.33 g/mol
LogP0.97
Rot. Bonds3

About (2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one

(2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 99778456) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is (2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID99778456
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name(2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@@H](C)C(=O)N1CC(C(C)(C)O)C1
InChIInChI=1S/C10H19NO2S/c1-7(14-4)9(12)11-5-8(6-11)10(2,3)13/h7-8,13H,5-6H2,1-4H3/t7-/m0/s1
InChIKeySNFHBOMIBBXABQ-ZETCQYMHSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
CID 130639287
1-(3,5-dimethylpiperazin-1-yl)-2-methylsulfanylpropan-1-one
CID 119564190
N-[1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 136534159
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 120657445
(3S,4S)-1-(2-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951344
1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-iodoethanone
CID 89037150
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methylsulfanylpropan-1-one;hydrochloride
CID 119483391
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-methylsulfanylpropan-1-one;hydrochloride
CID 119635041
1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 165439664
1-[4-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119422924
1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one
CID 126794536
(2R)-1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-methylsulfanylpropan-1-one
CID 97126152

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one (CID 99778456) is (2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one is CS[C@@H](C)C(=O)N1CC(C(C)(C)O)C1.
What is the InChIKey of (2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is SNFHBOMIBBXABQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-7(14-4)9(12)11-5-8(6-11)10(2,3)13/h7-8,13H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of (2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one?
(2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 217.33 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 99778456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).