1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one

C8H13F2NO2S — CID 126794536

IUPAC1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCSC(C)C(=O)N1CC(O)(C(F)F)C1
InChIInChI=1S/C8H13F2NO2S/c1-5(14-2)6(12)11-3-8(13,4-11)7(9)10/h5,7,13H,3-4H2,1-2H3
InChIKeyHEKDQRINJINNTO-UHFFFAOYSA-N
MW225.26 g/mol
LogP0.58
Rot. Bonds3

About 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one

1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 126794536) has the molecular formula C8H13F2NO2S and a molecular weight of 225.26 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID126794536
Molecular FormulaC8H13F2NO2S
Molecular Weight225.26 g/mol
Exact Mass225.06
IUPAC Name1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCSC(C)C(=O)N1CC(O)(C(F)F)C1
InChIInChI=1S/C8H13F2NO2S/c1-5(14-2)6(12)11-3-8(13,4-11)7(9)10/h5,7,13H,3-4H2,1-2H3
InChIKeyHEKDQRINJINNTO-UHFFFAOYSA-N
XLogP0.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,3-dimethylpiperazin-1-yl)-2-methylsulfanylpropan-1-one
CID 119141401
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
CID 130639287
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
4-(difluoromethyl)-4-hydroxy-N,N-dimethylpiperidine-1-carboxamide
CID 83266382
1-(3,5-dimethylpiperazin-1-yl)-2-methylsulfanylpropan-1-one
CID 119564190
(2S)-2-amino-1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)propan-1-one
CID 107220086
(2S)-1-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-2-methylsulfanylpropan-1-one
CID 99778456
(2S)-1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
CID 94413455
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
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpropan-1-one
CID 71941849
(2S)-2-amino-1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-3-methylbutan-1-one
CID 107220163
1-[4-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119422924

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one (CID 126794536) is 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one is CSC(C)C(=O)N1CC(O)(C(F)F)C1.
What is the InChIKey of 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is HEKDQRINJINNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2S/c1-5(14-2)6(12)11-3-8(13,4-11)7(9)10/h5,7,13H,3-4H2,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one?
1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 225.26 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)-3-hydroxyazetidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 126794536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).