2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

C13H17NO4S — CID 104549566

IUPAC2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(C(CO)Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C13H17NO4S/c1-13(2)12(16)14(19(13,17)18)11(9-15)8-10-6-4-3-5-7-10/h3-7,11,15H,8-9H2,1-2H3
InChIKeyQAJMXJJWXJOMOS-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.54
Rot. Bonds4

About 2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one

2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (PubChem CID 104549566) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.

Molecular Properties

Compound Name2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
PubChem CID104549566
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
SMILESCC1(C)C(=O)N(C(CO)Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C13H17NO4S/c1-13(2)12(16)14(19(13,17)18)11(9-15)8-10-6-4-3-5-7-10/h3-7,11,15H,8-9H2,1-2H3
InChIKeyQAJMXJJWXJOMOS-UHFFFAOYSA-N
XLogP0.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-phenylpropanoic acid
CID 79875090
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3,4-dimethylpyrrole-2,5-dione
CID 107861517
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]azepane-2,7-dione
CID 107861522
(2S)-2-(1,1-dioxothiazinan-2-yl)-3-phenylpropan-1-ol
CID 114010346
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyrrolidin-2-one
CID 107861552
4-(1-hydroxy-3-phenylpropan-2-yl)thiomorpholine-3,5-dione
CID 104570912
3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 114010352
3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]imidazolidine-2,4-dione
CID 107861540
(2S)-2-(3-methylazetidin-1-yl)-3-phenylpropan-1-ol
CID 107863697
(2R)-2-(2-methylpyrrol-1-yl)-3-phenylpropan-1-ol
CID 11435866
2-(1,3-dihydroisoindol-2-yl)-3-phenylpropan-1-ol
CID 72965520
(2S)-3-phenyl-2-(3-propan-2-ylazetidin-1-yl)propan-1-ol
CID 107863705

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The IUPAC name of 2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one (CID 104549566) is 2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one.
What is the SMILES notation for 2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The canonical SMILES for 2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is CC1(C)C(=O)N(C(CO)Cc2ccccc2)S1(=O)=O.
What is the InChIKey of 2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
The InChIKey is QAJMXJJWXJOMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-13(2)12(16)14(19(13,17)18)11(9-15)8-10-6-4-3-5-7-10/h3-7,11,15H,8-9H2,1-2H3.
What are the key properties of 2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one?
2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one has a molecular weight of 283.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one is sourced from PubChem (CID 104549566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).