2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone

C9H17NO2S — CID 63107491

IUPAC2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCCCCSCC(=O)N1CC(O)C1
InChIInChI=1S/C9H17NO2S/c1-2-3-4-13-7-9(12)10-5-8(11)6-10/h8,11H,2-7H2,1H3
InChIKeyOBPWRNZERGKQOM-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.72
Rot. Bonds5

About 2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone

2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 63107491) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID63107491
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESCCCCSCC(=O)N1CC(O)C1
InChIInChI=1S/C9H17NO2S/c1-2-3-4-13-7-9(12)10-5-8(11)6-10/h8,11H,2-7H2,1H3
InChIKeyOBPWRNZERGKQOM-UHFFFAOYSA-N
XLogP0.72
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 ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone 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-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106671630
1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228021
1-(3-hydroxyazetidin-1-yl)dodecan-1-one
CID 65428081
1-(3-hydroxyazetidin-1-yl)nonan-1-one
CID 63105492
1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid
CID 43092584
1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118192
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(3-methylbutylsulfanyl)ethanone
CID 111694911
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(2-methoxyethylsulfanyl)ethanone
CID 106671765
1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid
CID 63134117
1-(3-methylpiperidin-1-yl)-2-propylsulfanylethanone
CID 87011135
2-ethyl-1-(3-hydroxyazetidin-1-yl)hexan-1-one
CID 63106212
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone (CID 63107491) is 2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone is CCCCSCC(=O)N1CC(O)C1.
What is the InChIKey of 2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is OBPWRNZERGKQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-3-4-13-7-9(12)10-5-8(11)6-10/h8,11H,2-7H2,1H3.
What are the key properties of 2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone?
2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 203.31 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 63107491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).